Crystal Analysis Research Articles

A stable 2D Cd (II) coordination polymer based on mixed ligands as a fluorescence sensor for detection of tetracycline antibiotic in milk and honey

An innovative two-dimensional Cd (II) coordination polymer, namely, [Cd(L)(dibp)] (CP 1) (dibp= 4,4′-di(1H-imidazol-1-yl)-1,1′-biphenyl; H2L= 5-(1-oxoisoindolin-2-yl)isophthalic acid), have been successfully synthesized under solvothermal condition and characterized by X-ray single crystal diffraction, PXRD, IR, TGA, elemental analysis and solid-state fluorescence analysis. Single-crystal X-ray structural analysis suggests that CP 1 crystallizes in monoclinic system with a space group of P21/c and displays a 2D layer based on centrosymmetric binuclear [Cd2(CO2)4N4] units. Sensing experiments have shown that CP 1, as an emerging fluorescent sensor, can selectively, sensitively and quickly detect Tetracycline antibiotic (TC) with fantastic reusability and low detection limit (LOD = 0.092 μM). At the same time, the fluorescence quenching mechanism of CP 1 may be the FRET and PET. Excitingly, CP 1 as a novel fluorescent sensor can detect TC in milk and honey with recovery rates of 96.8–101.2 % and 97.2–100.8 %, respectively.

Suppressing non-radiative recombination and tuning morphology via central core asymmetric substitution for efficient organic solar cells

It is necessary and challenging to achieve high-efficiency organic solar cells (OSCs) by suppressing nonradiative energy loss (ΔEnr) and fine-tuning active layer morphology through the delicate active material design. In this study, we design two asymmetric acceptors, a-CH-ThCl and a-CH-Th2Cl, featuring asymmetric conjugated substitutions on central cores via single bond linkages. Single crystals analysis indicate that these two acceptors exhibit intense J-aggregation induced by the asymmetric substitution, which favours for their high photoluminescence quantum yields and contributes to reducing non-radiative recombination. Meanwhile, the two asymmetric acceptors demonstrate enhanced miscibility and optimized morphology with the donor D18. Consequently, the binary device based on D18: a-CH-Th2Cl demonstrates an impressive efficiency of up to 19.10 % with a high open-circuit voltage of 0.935 V, attributed to the remarkably low ΔEnr of 0.179 eV and optimized morphology. These results provide an effective strategy for material design to optimize molecular packing, reduce non-radiative recombination and tune active layer morphology to achieve high-efficiency OSCs.

Compounds Designs of CK2α Inhibitors Derived from Virtual Screening Hit Compounds by Computational Chemistry with Crystallography.

Protein kinase CK2 type α (CK2α) inhibitors are expected to be a new anticancer drug and a treatment for nephritis. Virtual screening for CK2α inhibitors has been conducted and active compounds with various scaffolds have been obtained. Research on compound optimization is currently in progress for some of them with the aim of improving their activity. This process involves the combination of various computational chemistry methods and crystal analyses. In this review, case studies of structure-based compound designs that have efficiently improved the activity of screening hit compounds, including compounds with a thiadiazole ring and a purine scaffold, are introduced.

RGB-tricolor multimodal luminescence of Ce3+ and Mn2+ in Mg2Al4Si5O18 via site occupancy engineering for anticounterfeiting applications

Multimodal luminescent materials have shown important applications in anti-counterfeiting and information encryption, however, mostly difficult to adjust optical properties with the structure, which leads to relatively constant emission position and less selectable excitation wavelength. Herein, Ce3+ and Mn2+ co-doped Mg2Al4Si5O18 phosphors are designed for the applications in RGB-tricolor multimodal anti-counterfeiting. Due to site occupancies, energy transfer and different thermal behaviors of Ce3+ and Mn2+ emissions, the emitting color of Mg2Al4Si5O18: Ce3+, Mn2+ is rich and tunable with different excitation wavelengths, doping concentrations and temperatures. The site occupancies of Ce3+ and Mn2+ are clarified with crystal field analysis and in-depth into transitions energies of Ce3+ and Mn2+. The energy transfer mechanism between Ce3+ and Mn2+ is analyzed via Inokuti-Hirayama model. The difference of thermal stabilities of Ce3+ and Mn2+ emissions is interpreted with construction of vacuum referred binding energy scheme. The as-designed molds of information encryption and decryption with Mg2Al4Si5O18: Ce3+, Mn2+ phosphors demonstrate the potential applications in anti-counterfeiting. The work provides an effective way for exploring Ce3+ and Mn2+ doped phosphors with RBG-tricolor multimodal luminescence.

Crystal structures, NCI-RDG, Hirshfeld surface and energy framework analysis of tetra aryl substitute bispidine and oxaquinuclidine core containing derivatives: A potential COVID-19 drug candidate

Two of the title compounds are crystallized in P21/c and monoclinic face groups. Each crystal unit cell has four molecules. There are two piperidine rings: one in the chair conformation and another one in the boat conformation. The piperidine nitrogen in the boat conformation is joined to the oxygen-containing chair conformation piperidine ring to produce the oxaquinuclidine ring (-N-CH2O-). Furthermore, because of the steric barrier between rings, all aryl groups are oriented in an equatorial position. The crystal network is maintained through several interactions, including C—H⋯O/N/Cl/π. The crystal void and interaction energy studies gave additional evidence of the strength of the crystal packing and intermolecular linkage. Crystal 3b has less cavity than crystal 3c, indicating that it is densely packed. The dispersion energy contribution dominates the stability, according to the analysis of the electrostatic, dispersion, and total energy frameworks. Reduced density gradient (RDG), electron localization function (ELF), and localized orbital locator (LOL) analysis were used to determine the molecular interaction, electron pair density, and maximally localized orbitals overlapping sites, respectively. This approach reveals that oxaquinuclidine ring steric hindrance and the electron densities throughout the molecules. Density function theory (DFT) provides more evidence for the ring's orientation and the molecules' reactivity. A molecular docking investigation of four essential COVID-19 proteins was carried out using these theoretical ideas. This investigation demonstrates that each protein's reactivity varies; certain proteins have more interaction with high electron density molecules (electron-donating substituent), while others have more interaction with low electron density molecules (electron-withdrawing substituent). The ADMET and drug-likeness investigations reveal that methoxy group substituted molecules perfectly correlate with the required pharmacological characteristics. The cytotoxicity of the five compounds was assessed using the HEK293T cell.

Study of inorganic perovskite RGaO3 (R = Rb and Na) oxide alloys for photocatalytic applications: A DFT insights

Photocatalytic technology has been hailed as one of the most promising ways to alleviate and potentially avoid both the global energy environment and consumption issues. In this regard, the perovskite RGaO3 (R = Rb and Na) oxides are investigated for water splitting applications. DFT based CASTEP code is utilized by employing GGA-PBE exchange-correlation functional. According to structural analysis, compounds have 221 space groups (cubic) with 5 atoms. The structural analysis and band structures of NaGaO3 and RbGaO3 crystals were described as having an indirect bandgap with 3.11 eV and 2.15 eV energy, respectively. Absorption, reflectivity, loss function, conductivity, refractive index, and dielectric function were all explored in terms of optical characteristics. According to the mechanical properties, compounds RGaO3 (R = Rb and Na) are mechanically stable, ductile, anisotropic, and hard by Born stability. These materials are best suited for photocatalytic applications to produce H2 fuel with the highest efficiency.

Design, sonic solvothermal synthesis, synergistically improved bioactivity and photo-self-degradability of sulfonyl phenylpyrazole two-site alkaloids fused amides and amine units as GABA receptor inhibitors

Amide alkaloids and amine alkaloids play an important role in insecticidal and antibacterial activity, respectively. What activity is produced when they fuse with phenylpyrazole parent structure to form a two-site alkaloid? A series of sulfonyl phenylpyrazole alkaloids (PAs) incorporating amides and amine two-site moiety were diversified designed and one-pot sonic solvothermal synthesized for the first time, which were fully characterized and crystal analysis. Preliminary bioassays indicated that PA5b had excellent insecticidal bioactivity against 3rd instar larvae of P. xylostella and M. separata and 4.1 times more bacteriostatic activity against A. tumefaciens than parent compound. The results of molecular docking revealed that amides and amine units in PAs had strong synergistic interactions with GABA receptors, such as hydrogen, halogen and hydrophobic bonds, resulting in high insecticidal activity and strong bacteriostatic effects through two-site combination. Furthermore, PA5b formed π-cation interactions with the GABA receptor, verified by crystal structure and Hirshfeld surface analysis. Photophysical tests exhibited that amide and amine moiety of PAs expanded the conjugation system to improve their light absorption and fluorescence, and PAs possessed photo-self-degradability under simulated natural light irradiation, which could be reconverted to phenylpyrazole parental fragments, thus improving their bioactivity and reducing residues. The structure-properties relationship of sulfonyl phenylpyrazole two-site alkaloids was analyzed by CoMFA modeling and Hirshfeld surface for the presence of bioactive sites at the sulfone and amine sites. These findings lay the foundation for the development of two-site alkaloid insecticides and provide new ideas for their natural degradation and fluorescent detection.

A two-dimensional cobalt-based metal–organic framework efficiently adsorbs Cr(VI) from wastewater

Metal-organic frameworks (MOFs) display multi-level pores and abundant adsorption sites, which can effectively adsorb Cr(VI) from wastewater. In this paper, x-ray single crystal diffraction analysis showed that both the N atom and two carboxyl groups in L2− of [Co(L)(H2O)2]n (1) (H2L = 3, 5-pyridinedicarboxylic acid) underwent coordination reactions with Co(II) in μ3-η1:η1:η1 fashion, giving rise to the formation of a two-dimensional structure. The nano adsorbent of 1 (2D-Co-MOF-N) with a particle diameter about 100 nm was successfully prepared by cell disruption method. The optimal conditions for 2D-Co-MOF-N to adsorb Cr(VI) from wastewater were observed at pH 6.5, T = 30 °C, and a dosage of 0.10 g/L, achieving a maximum adsorption capacity of 207.93 mg/g which was better than most MOFs adsorbents. The present of Cl−, NO3–, SO42−, and PO43− in wastewater inhibited the adsorption of Cr(VI) by 2D-Co-MOF-N due to competitive adsorption. Cycling experiments showed that 2D-Co-MOF-N exhibited admirable structural and performance stability, which could be deemed as a potential candidate for the removal toxic ions from actual wastewater.

Multi-layer heterojunction phase change thin films with extremely low resistance drift

This work prepared [GeSb9 (x nm)/Ga3Sb7 (16-x nm)]5 multi-layer phase change thin films and studied their related properties. Compared to traditional GST and GeSb9, [GeSb9 (6 nm)/Ga3Sb7 (10 nm)]5 multi-layer phase change thin films have a higher crystallization temperature (∼205 °C) and an extremely low resistance drift coefficient (0.0004). The crystalline behavior and bonding of thin films are analyzed to elucidate their intrinsic mechanisms, thermal stability, and interfacial effects. According to crystal mechanism analysis, the Avrami index (n) is 0.904, indicating that the [GeSb9(6 nm)/Ga3Sb7(10 nm)]5 multi-layer phase change thin films grow in one dimension. The presence of interfaces alters the crystallization behavior of crystals, leading to a growth mode that transitions from diffusion-controlled to interface-controlled and back to diffusion-controlled. This transformation significantly reduces the nucleation index (m ≤ 0.16), minimizing the inherent randomness of the film itself and achieving extremely low resistance drift. Research has demonstrated that [GeSb9 (6 nm)/Ga3Sb7 (10 nm)]5 multi-layer phase change materials have promising applications in embedded memory.

Heterocontact-Triggered 1H to 1T' Phase Transition in CVD-Grown Monolayer MoTe2: Implications for Low Contact Resistance Electronic Devices.

Single-layer molybdenum ditelluride (MoTe2) has attracted attention due to the smaller energy difference between the semiconducting (1H) and semimetallic (1T') phases with respect to other two-dimensional transition metal dichalcogenides (TMDs). Understanding the phenomenon of polymorphism between these structural phases is of great fundamental and practical importance. In this paper, we report a 1H to 1T' phase transition occurring during the chemical vapor deposition (CVD) synthesis of single-layer MoTe2 at 730 °C. The transformation originates at the heterocontact between monoclinic and hexagonal crystals and progresses to either yield a partial or complete 1H to 1T' phase transition. Microscopic and spectroscopic analyses of the MoTe2 crystals reveal the presence of Te vacancies and mirror twin boundaries (MTB) domains in the hexagonal phase. The experimental observations and theoretical simulations indicate that the combination of heterocontact formation and Te vacancies are relevant triggering mechanisms in the observed transformation. By advancing in the understanding and controlling of the direct synthesis of lateral 1T'/1H heterostructures, this work contributes to the development of MoTe2-based electronic and optoelectronic devices with low contact resistance.

On the plastic deformation mechanism of Al0.6CoCrFeNi high entropy alloy: In-situ EBSD study and crystal plasticity modeling

In this study, in-situ tensile tests with electron back-scattered diffraction (EBSD) were conducted to reveal the microstructural effects on the plastic deformation behavior of dual-phase Al0.6CoCrFeNi high entropy alloys (HEAs). The in-situ EBSD results demonstrated a uniform distribution of dislocation density in the fine grain (FG) samples, whereas high dislocation density was predominantly localized near body-centered cubic (BCC) phases in the coarse grain (CG) samples. The difference in mechanical properties between face-centered cubic (FCC) and BCC phases caused stress concentration and cracking at the boundaries during tension. The FCC phase within FG samples exhibited excellent plasticity, effectively impeding the propagation and coalescence of microcracks emanating from the BCC phase into longer cracks. For CG samples, brittle cracks formed in BCC phases are easy to merge, thus evolving into long cracks. Crystal plasticity finite element analysis revealed that as the strain increases, stress distribution in FG samples tended to become more homogeneous, whereas for CG samples high stress concentration consistently occurred within BCC phases. The deformation characteristics of FG were attributed to the synergistic effect generated by the FCC phase with heterogeneous grain size and the BCC phase characterized by small grain size.

Flow-Xl: a new facility for the analysis of crystallization in flow systems.

Characterization of crystallization processes in situ is of great importance to furthering knowledge of how nucleation and growth processes direct the assembly of organic and inorganic materials in solution and, critically, understanding the influence that these processes have on the final physico-chemical properties of the resulting solid form. With careful specification and design, as demonstrated here, it is now possible to bring combined X-ray diffraction and Raman spectroscopy, coupled to a range of fully integrated segmented and continuous flow platforms, to the laboratory environment for in situ data acquisition for timescales of the order of seconds. The facility used here (Flow-Xl) houses a diffractometer with a micro-focus Cu Kα rotating anode X-ray source and a 2D hybrid photon-counting detector, together with a Raman spectrometer with 532 and 785 nm lasers. An overview of the diffractometer and spectrometer setup is given, and current sample environments for flow crystallization are described. Commissioning experiments highlight the sensitivity of the two instruments for time-resolved in situ data collection of samples in flow. Finally, an example case study to monitor the batch crystallization of sodium sulfate from aqueous solution, by tracking both the solute and solution phase species as a function of time, highlights the applicability of such measurements in determining the kinetics associated with crystallization processes. This work illustrates that the Flow-Xl facility provides high-resolution time-resolved in situ structural phase information through diffraction data together with molecular-scale solution data through spectroscopy, which allows crystallization mechanisms and their associated kinetics to be analysed in a laboratory setting.

Neutral guest binding by meso‑3,5-bis(trifluoromethyl)phenyl two-wall calix[4]pyrrole: N-oxide recognition features and unique acetonitrile binding mode

Two-wall calix[4]pyrroles bearing two aryl substituents at diametrically opposed meso-positions have been well explored toward the recognition and sensing of anionic substrates. However, their ability to form stable complexes with neutral guests remains underexplored. Herein, we report the heterocyclic N-oxides (such as pyridine N-oxide (PNO), 4-methylpyridine N-oxide (MPNO), and 4-phenylpyridine N-oxide (PPNO)) binding features of meso-3,5-bis(trifluoromethyl)phenyl two-wall calix[4]pyrrole 1. Single crystal X-ray diffraction analysis of the PNO complex of 1 revealed the formation of two types of closely resembled 1/1 complexes within the same crystal, wherein the calix[4]pyrrole core adopted a cone-like conformation and the PNO was bound to the cleft delineated by two aromatic walls adopting pseudo-edge-to-face (PETF) geometry. MPNO formed only one type of 1/1 complex with receptor 1 having PETF geometry in the solid state. Solution phase interaction of 1 with PNO, MPNO, and PPNO was investigated by 1H NMR spectroscopic titrations carried out in CD3CN. On the other hand, X-ray diffraction analysis of single crystals of 1, grown from CH3CN solution, unveiled the formation of a 1/2 host-acetonitrile solvate containing an unstable arrangement of CH3CN dimer displaying a unique CH3CN coordination mode in the solid state. Furthermore, a unique 1D supramolecular chain of CH3CN was stabilized within the narrow channel in the crystal lattice of 1•(CH3CN)2.

Near-threshold fatigue crack propagation in a Ni-based single crystal superalloy affected by crystallographic anisotropy

Fatigue crack propagation in the near-threshold regime was investigated experimentally and numerically in a Ni-based single crystal superalloy, namely, CMSX-4. Fatigue crack propagation tests were conducted at room temperature using four types of specimens with different primary and secondary crystallographic orientations. The results reveal that the crystallographic orientations strongly affect the fatigue crack propagation behavior, including the crack paths, fatigue crack propagation rates, and fatigue threshold. Crystal plasticity finite element analysis was conducted to quantify the slip activity of an octahedral slip system in front of the crack tip, considering the actual 3D geometry of the crack plane and elastic–plastic anisotropy. The fatigue damage parameter, considering the slip activities of the individual octahedral slip systems, provides reasonable explanation for the fatigue crack propagation rates and crack paths in the near-threshold regime, regardless of the crystallographic orientation. Furthermore, these damage parameters are equivalent at the fatigue thresholds for all specimens with different crystallographic orientation.

One-Pot Sustainable Synthesis of Highly Substituted Pyrimidines via Acceptorless Dehydrogenative Annulation of Alcohols Using Pincer Ni(II)-NNS Catalysts.

We report an efficient and sustainable synthesis of highly substituted pyrimidines promoted by nickel(II)-NNS pincer-type complexes via acceptorless dehydrogenative annulations of readily available alcohols, malononitrile, and guanidine/benzamidine salt under eco-friendly conditions for the first time. Different sets of Ni(II) complexes (C1-C3) encapsulated in NNS pincer-type thiosemicarbazone ligands have been synthesized and authenticated by analytical and spectroscopic (Fourier transform infrared, nuclear magnetic resonance, and high-resolution mass spectrometry) techniques. The solid state three-dimensional structure of a representative complex (C2) has been determined with the aid of single crystal XRD analysis and confirms a square planar architecture around the nickel ion. Further, the well-defined Ni(II) complexes have been employed as efficient catalysts for the fabrication of a wide range of 4-aminopyrimidine-5-carbonitrile derivatives (33 examples) from readily available alcohols with suitable coupling partners such as malononitrile and guanidine/benzamidine under eco-friendly conditions. The current catalytic approach affords maximum yields up to 95% utilizing 3 mol % catalyst loading and water/hydrogen as the only byproduct. A feasible catalytic pathway has been proposed based on the different control experiment reactions, which clearly indicate that the coupling reaction proceeds via aldehyde and benzylidenemalononitrile intermediates. The practicability of the current protocol has been demonstrated by the large-scale synthesis of one of the products, 4-amino-2,6-diphenylpyrimidine-5-carbonitrile, and a short synthesis of a cytosine antifungal analogue.

Crystal plasticity analysis of tensile plastic behavior and damage mechanisms of additive manufactured TiAl alloy under elevated temperatures

A crystal plasticity model based on Electron Backscatter Diffraction (EBSD) experimental data has been developed to simulate the tensile behavior of additively manufactured TiAl alloys at various temperatures. To accurately capture the activity of different slip systems and their contribution to the material's plasticity, multiple slip systems across different phases are considered. The validity of the model is verified by comparing the simulation results, such as microscopic properties, with experimental and test data. Additionally, a continuous damage model is incorporated to analyze the damage behavior of additively manufactured TiAl alloys at different temperatures. Compared to experimental data, the crystal plasticity model incorporating damage effectively simulates the tensile failure behavior of TiAl alloys across a range of temperatures.

The analysis of sarcosine phosphate single crystal based on polarized IR and Raman spectra

For the first time, the room temperature polarized IR reflection and Raman spectra of sarcosine phosphate (sar)·H3PO4, in the form of an oriented single crystal have been measured. The polarized spectra are discussed with respect to the crystal structure (X-ray diffraction) data and the literature data on the normal coordinate analysis of the zwitterionic and cationic forms of the sarcosine molecule. Based on the analysis of the spectra and transition dipole moment calculations for each internal mode with respect to the experimental X(a), Y(b) and Z(c) axes, we have been able to determine the directionality and strength of the complicated hydrogen bonds network in the crystal. The A-B-C band structure of the OH stretching vibrations in the strongest hydrogen bonds (HBs) has been assigned. Independent interactions of each HB with light are confirmed based on their polarization properties. The differences within the band of carboxyl group components are ascribed to a rather strong Davydov-type interaction between the carboxyl groups in the title crystal, they may also be caused by participation of the carboxyl-oxygen atom in the medium-strong HB with phosphate-oxygen. These studies are interesting from the point of view of designing strategy for the molecular engineering of new compounds with strong hydrogen bonds, new phase-change materials, as well as crystals with improved optical, magnetic and nonlinear optical properties.

Synthesis, characterization, and crystal features of a mixed ligand binuclear Zinc(II) acyl pyrazolone complex: DFT, Hirshfeld surface analysis and anti-malarial activity evaluation

A novel binuclear [Zn2(L2C)2(HQ)2] complex with mixed ligands was synthesized using pyrazolone-based derivative (L2C) (1-(3-chlorophenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl)(4-nitrophenyl)methanone) as the primary ligand and 8-hydroxyquinoline (8-HQ) as the secondary ligand. Single crystal analysis revealed that each zinc(II) atom is penta-coordinated, involving four O-atoms from two pyrazolone ligands and two N-atoms from the 8-hydroxyquinoline. Two hydroxyl O-atoms from the 8-hydroxyquinoline also bridge the zinc atoms, leading to a distorted square pyramidal geometry. The structure of the complex was further characterized using 1H NMR, FT-IR, UV–vis, TGA, and elemental analysis. The compounds’ electronic behaviour, stable geometry, MEP surfaces, and FMO analysis were studied using density functional theory (DFT) at the B3LYP level with the LanL2DZ basis set. These theoretical results were compared with the experimental structural data of the [Zn2(L2C)2(HQ)2] complex. The complex was tested for its ability to inhibit Plasmodium falciparum in vitro.

Functionalization of a porous copper(ii) metal-organic framework and its capacity for loading and delivery of ibuprofen.

A porous copper(ii) metal-organic framework (MOF) of 4,4',4''-tri-tert-butyl-2,2':6',2''-terpyridine(N3ttb) and 5-nitroisophthalic acid (npd) formulated as [Cu(npd)(N3ttb)]·(DMF)(H2O) 1 (DMF = dimethylformamide) was synthesized and characterized by elemental analyses, spectroscopic techniques, single crystal X-ray crystallography, and scanning electron microscopy. Single crystal X-ray crystallographic analysis of the copper(ii) metal-organic framework reveals a monoclinic crystal system with space group P21/c. The copper(ii) ion is in a five-coordinate geometry consisting of three meridional nitrogen atoms of 4,4',4''-tri-tert-butyl-2,2':6',2''-terpyridine and two oxygen atoms of 5-nitroisophthalic acid to form a square pyramidal structure. The compound was functionalized with ethylenediamine (ED) to form [Cu(npd)(N3ttb)]-ED 2 that was characterized by FT-IR, PXRD, SEM-EDX and BET and the drug loading capacity was investigated and compared with that of as-synthesized MOFs. The amount of ibuprofen loaded was 916.44 mg g-1 (15.27%) & 1530.20 mg g-1 (25.50%) over 1 and 2, respectively. The results indicate that the functionalized MOFs 2 have a higher loading capacity for ibuprofen than 1 by 613.76 mg g-1 (10.23%), which could be ascribed to the acid-base interactions in the functionalized molecules. The results show that [Cu(npd)(N3ttb)]-ED 2 is a better drug transporter than [Cu(npd)(N3ttb)]·(DMF)(H2O) 1 due to the presence of an amine functional group that interacts with the acid group on the ibuprofen through non-covalent bonds interactions.

An efficient way to grow large size single crystal of imidazole by modified Czochralski technique and study of its optical and mechanical properties

Large-sized single crystal of imidazole was successfully grown for the first time by cost-effective modified Czochralski technique for lower melting point materials. Its monoclinic crystal system and cell parameters a = 7.7251 Å, b = 5.4450 Å, c = 9.2599 Å, and β = 110.556° were determined through single crystal and powder XRD analysis. Hisrshfeld surface analysis and 2D fingerprint plot of imidazole revealed that H···H, C···H/H···C and H···N/N···H has 49.7 %, 18.7 % and 28.9 % of overall intermolecular interactions present in the crystal. Direct band gap nature, high transmittance and lower absorption cutoff at 236 nm was found in UV–Vis spectroscopy. Thermal studies of the crystal were carried out using TGA and DSC analysis and sharp endothermic peak showed high crystallinity and thermal stability up to its melting point. Fundamental functional groups of the crystals were identified by FTIR technique. Mechanical strength of imidazole single crystal was analyzed by Vickers microhardness at different loads, and it was observed that after 20 g load crystals showed indentation size effect.