Crystal Structures Of 1a Research Articles

Crystal structure, hydrogen bonding interactions, Hirshfeld surfaces, energy frameworks, and DFT calculation of Diethyl 3-(4-substitutedbenzoyl)indolizine-1,2-dicarboxylates

The diethyl 3-(4-substitutedbenzoyl)indolizine-1,2-dicarboxylates have been synthesized by reacting the electron-deficient diethyl but-2-ynedioate with 1-(2-(4-substitutedphenyl)-2-oxoethyl)pyridin-1-ium bromide, the intermediates obtained from the reaction of pyridine and 4-substituted phenacyl bromides. The synthesized compounds were investigated by FT-IR, NMR (1H and 13C), LC-MS, and elemental analysis spectroscopic methods along with PXRD. The molecular structures were determined using the single crystal X-ray diffraction technique which revealed that 5a and 5c crystallize in triclinic space group P1¯. The crystal structures of 5a and 5c preferred the C-H···O hydrogen-bonded dimeric ring motifs, resembling those observed in the earlier reported 5b. Furthermore, various computational analyzes such as Hirshfeld surface, Energy framework, and MEP analysis predicted the interaction site and inter-molecular interactions in these molecules. The FMOs analysis was carried out to obtain global reactivity parameters for the synthesized compounds (5a-c). The NCI and QTAIM studies revealed the nature as well as qualitative and quantitative description of intra and inter-molecular hydrogen bonding interactions present in these molecules and their crystal packing.

Mitochondriotropic agents conjugated with NSAIDs through metal ions against breast cancer cells

Two copper(I) polymorphs of formula [Cu(SALH)(TPP)3] (1a and 1b) were prepared by the conjugation of the Non-Steroidal Anti-Inflammatory Drug (NSAID) salicylic acid (SALH2) with the mitochondriotropic agent triphenylphosphine (TPP) via metal ion. For comparison, the isomorph [Ag(SALH)(TPP)3] (2) was prepared. The conjugates 1a, 1b and 2 were characterized by melting point (m.p.), Attenuated total reflection Fourier-transform infrared (ATR-FTIR) spectroscopy, Ultraviolet-Visible (UV–Vis) spectroscopy and nuclear magnetic resonance (1H NMR). The crystal structures of 1a, 1b and 2 were confirmed by X-ray diffraction crystallography (XRD). The ex vivo binding affinity of 1–2 towards CT (calf thymus)-DNA was studied by UV, fluorescence, viscosity and DNA Thermal Denaturation studies. Their inhibitory activity against lipoxygenase (LOX) (an enzyme which is mainly located in the mitochondrion) was determined. The in vitro activity of 1–2 was evaluated against human breast cancer cell lines MCF-7 (hormone depended (HD)) and MDA-MB 281 (hormone independent (HI)) cells. Compounds 1–2 inhibit stronger than cisplatin the cancerous cells. The molecular mechanism of action of 1–2 was suspected by the MCF-7 cells morphology and confirmed by DNA fragmentation, Acridine Orange/Ethidium Bromide (AO/EB) Staining and mitochondrial membrane permeabilization tests.

Synthesis, Crystal Structure, and Antifungal Activity of Quinazolinone Derivatives

In this paper, four new compounds with quinazolinone structure were designed and synthesized based on the special biological activity of quinazolinone. The four new compounds containing quinazolinone structures were synthesized using a one-pot method after intramolecular cyclization and dehydration catalyzed by aqueous methylamine solution. Their structures were characterized using 1H NMR, 13C NMR, FT-IR, and HRMS, and the crystal structure of 2a was characterized using X-ray diffraction. In their potential antifungal activity tests, it was found that the four newly synthesized compounds exhibited significant antifungal activity against all seven phytopathogenic fungi at concentrations of 150 and 300 mg/L. Among them, the target compound 2c showed the best inhibitory effect against Fusarium oxysporum f. sp. Niveum fungus, with 62.42% inhibition at a concentration of 300 mg/L. Compound 2c is expected to be a leading compound for the treatment of watermelon Fusarium wilt in the future, which is worth further study.

X-ray Crystal Structure-Guided Discovery of Novel Indole Analogues as Colchicine-Binding Site Tubulin Inhibitors with Immune-Potentiating and Antitumor Effects against Melanoma.

A series of novel indole analogues were discovered as colchicine-binding site inhibitors of tubulin. Among them, 3a exhibited the highest antiproliferative activity (average IC50 = 4.5 nM), better than colchicine (IC50 = 65.3 nM). The crystal structure of 3a in complex with tubulin was solved by X-ray crystallography, which explained the improved binding affinity of 3a to tubulin and thus its higher anticancer activity (IC50 = 4.5 nM) than the lead compound 12b (IC50 = 32.5 nM). In vivo, 3a (5 mg/kg) displayed significant antitumor efficacy against B16-F10 melanoma with a TGI of 62.96% and enhanced the antitumor efficacy of a small-molecule PD-1/PD-L1 inhibitor NP19 (TGI = 77.85%). Moreover, 3a potentiated the antitumor immunity of NP19 by activating the tumor immune microenvironment, as demonstrated by the increased tumor-infiltrating lymphocytes (TIL). Collectively, this work shows a successful example of crystal structure-guided discovery of a novel tubulin inhibitor 3a as a potential anticancer and immune-potentiating agent.

Building Blocks for Molecular Polygons Based on Platinum Vertices and Polyynediyl Edges

Reactions of Cl2P(CH2)3PCl2 and p-MgBrC6H4X (X = a/OMe, b/OtBu, c/tBu, d/SiMe3) give the diphosphines (p-XC6H4)2P(CH2)3P(p-C6H4X)2 (1a–d; 47–66%). Additions of 1a,d to (COD)PtCl2 yield (CH2(CH2P(p-C6H4X)2)2)PtCl2 (2a,d; 62–88%), which upon reaction with butadiyne (2 equiv; HNEt2/cat. CuI) give (CH2(CH2P(p-C6H4X)2)2)Pt((C≡C)2H)2 (3a,d; 34–76%). Alternatively, 3a–d can be accessed from trans-(p-tol3P)2Pt((C≡C)2H)2 and 1a–d (30–87%). Reactions of (p-tol3P)2PtCl2 and H(C≡C)2SiR3 (2 equiv, HNEt2/cat. CuI; R = Me/Et/iPr) give trans-(p-tol3P)2Pt((C≡C)2SiR3)2 (77–95%), and subsequent additions of 1a,b,d yield the corresponding adducts (CH2(CH2P(p-C6H4X)2)2)Pt((C≡C)2SiR3)2 (R/X = Me/OMe, 5a; iPr/OMe, 6a; iPr/OtBu, 6b; iPr/SiMe3, 6d; 52–95%) and (for 5a) a luminescent diplatinum byproduct with trans Pt((C≡C)2SiMe3)2 units. 5a and 6b hydrolyze in the presence of F– to 3a,b (92–93%). Reaction of 2a and 3a (HNEt2/cat. CuI) affords the Pt4C16 polygon ([(CH2(CH2P(p-C6H4OMe)2)2)Pt(C≡C)2]4 as an H2NEt2+ Cl– adduct (66%). The 13C{1H} NMR spectra of 3a–d, 5a, and 6a,b,d feature complex AMXX′ (CPtPP′) spin systems, and simulations allow J values to be extracted. The crystal structures of 2a, 3a,b,d, 5a, and 6a are determined and analyzed.

Zn(II) halide coordination compounds with imidazole and 2-methylimidazole. Structural and computational characterization of intermolecular interactions and disorder

Novel zinc(II) coordination compounds with imidazole (Im) and 2-methylimidazole (2-MeIm) were prepared and characterized: [ZnX2(Im)2] (X = Cl (1a), Br (1b), I (1c)) and [ZnX2(2-MeIm)2] (X = Cl (2a), Br (2b), I (2c)). Coordination compounds 1a–c were prepared mechanochemically by neat grinding while 2a–c were prepared by solution synthesis. The complexes were characterized by FT-IR and NMR spectroscopy and by powder X-ray diffraction. Crystal and molecular structures were determined by the single crystal X-ray diffraction. The characteristic of all structures is a distorted tetrahedral coordination of zinc consisting of two halide atoms and two nitrogen atoms from the imidazole (or 2-methylimidazole) ligand. Molecules in 1a–c are interconnected by hydrogen bonds into 3D structures. Structures of 1b and 1c were found to have similar unit cells and similar crystal packing and hydrogen bonding. Introduction of the 2-methylimidazole substituent introduced disorder in the crystal structures of 2a–c. Because of the very small size of the crystals data were collected by synchrotron radiation. For the disordered 2a,2b and 2c fixed geometry was used in refining of the structures. Crystal structures of 2a–c are characterized by chains of molecules connected by hydrogen bonds of the type N–H⋅⋅⋅X, with weak π⋅⋅⋅π and van der Waals interactions between the chains. The QTAIM, RDG and NCI computational analysis of 1a and 2a–c confirmed the presence of weak attractive intermolecular interactions that can be attributed to weak N–H⋅⋅⋅X and van der Waals interactions.

Incorporation of norbornene or dicyclopentadiene moiety onto naphthoquinone-containing pyrroles through transition metal catalyzed C[sbnd]H or N[sbnd]H bond activation

Norbornene or dicyclopentadiene moiety is deliberately incorporated onto the products of Catellani-type reactions starting with indolequinone derivatives, 2a and 2b. The palladium- or platinum-containing products were trapped by bidentate ligands such as 1,2-bis(diphenylphosphino)ethane (dppe) or 1,1′-ferrocenediyl-bis(diphenylphosphine) (dppf). Crystal structures of 5a, 5b’, 5b’_CP, 5c, 7a_Pd, and 7b’_Pt were determined by X-ray diffracting methods. It reveals that the reaction pathway either undergoes CH or NH activation which is substantially affected as a result of steric effect caused by the presence/absence of ethyl group on 2b or 2a.

Synthesis of ferrocenyl pyrazoline derivatives and their effects on thermal decomposition of ammonium perchlorate

Four ferrocenyl pyrazolines derivatives 3a-3d had been synthesized by the reaction of 1,3-diferrocenyl-2-propen-1-on 1 with hydrazine hydrate, then acylation with corresponding benzoyl chlorides directly. Structures of the target compounds were characterized by IR, MS, 1H NMR, 19F NMR, 13C NMR, HRMS, the crystal structures of 3a and 3b had been confirmed by X-ray single crystal diffraction. The electrochemistry behaviors of 3a-3d had been examined by cyclic voltammetry (CV), relationship between the structure of compounds and the electrochemical behavior of redox were discussed. Thermal decomposition characteristics of ammonium perchlorate (AP) were studied by differential scanning calorimetry (DSC) and thermogravimetric (TG) analysis, the results showed that 3a-3c had obviously accelerative effect on the thermal decomposition of AP.

Perylene Diimide-Based Multicomponent Metallacages as Photosensitizers for Visible Light-Driven Photocatalytic Oxidation Reaction

Perylene Diimide-Based Multicomponent Metallacages as Photosensitizers for Visible Light-Driven Photocatalytic Oxidation Reaction

Amino alcohol based cyclotriphosphazenes: Effects of chain length and base factor on product diversity

The effects of chain length and base on product diversity in the reactions of hexachlorocyclotriphosphazene, N3P3Cl6 (1) with amino alcohols (2a and 2b) have been reported. In this sense, two different amino alcohols (2a and 2b) and three different base solutions (Et3N, NaH and amino alcohol itself) were selected. All reactions were performed at 1:1 mol ratio in THF solvent and under argon atmosphere. These reactions led to formation of open chain (3a, 3b and 7b) and spiro (4a-6a and 4b) compounds. The isolated compounds (3a-5a, 3b, 4b and 7b) have been characterized by elemental analysis, MALDI-TOF mass spectrometry, 1H, and 31P NMR spectroscopy. The molecular and crystal structures of 4a, 5a and 4b were illuminated by X-Ray crystallography. The product formations and their amounts were discussed in terms of two different aspects: chain length of the nucleophile and the role of base. In addition, the product varieties in the reactions of hexachlorocyclotriphosphazene with diols, diamines and amino alcohols were mentioned.

Synthesis of novel benzohydrazide and benzoic acid derivatives: Crystal Structure, Hirshfeld surface analysis and DFT computational studies

New series of benzohydrazide/benzoic acid derivatives were synthesized (4a-b and 5a-b) and subjected to solid-state characterization by NMR spectroscopic measurements. The molecular and crystal structures of 4a and 5a have also been examined by single-crystal X-ray crystallography were reveal that naphthalene frameworks are close to planarity. Besides, the dihedral angle between the mean plane of the naphthalene ring system and the phenyl ring is 2.26(7) and 78.87(8)° for 4a and 5a, respectively. The molecules are linked through N—H⋯O and C—H⋯O hydrogen bonds, forming chains parallel to the ab plane in benzohydrazide and O—H⋯O contacts in benzoic acid. The sheets are further stacked through C—H⋯π interactions resulting in the formation of a 3D supramolecular network. Hirshfeld surface analysis has also been performed to investigate intermolecular interactions in the solid-state; the most important contributions for the crystal packing are from H⋯H, C⋯H/H⋯C, and O⋯H/H⋯O interactions. Additionally, DFT calculations with the B3LYP/6-311G (d, p) level of the theory have been used to analyze the Mulliken atomic charges, molecular electrostatic potential map, and non-linear optical properties of the compounds were produced using the optimized structures. Moreover, the natural bond orbital analysis is conducted to explore the interactions among different orbital and lone pairs taking place within the compounds. The energy framework calculations suggest that the contacts formed between molecules are largely dispersive.

The first example of macrocyclic derivatives of cyclotetraphosphazene

The alcoholysis reaction of octachlorocyclotetraphosphazene, N4P4Cl8 (1) with the disodium salt of tetraethyleneglycol gave the first macrocyclic cyclotetraphosphazene derivatives which are bis-ansa structures (2a and 2b). The isolated compound (2a) has been fully characterized by elemental analysis, MALDI-TOF mass spectrometry as well as 1H and 31P NMR spectroscopy. The molecular and crystal structure of 2a was determined by single crystal X-Ray diffraction. X-Ray crystallography confirms that the structure of 2a is the cis-bis-ansa isomer. This is the first example of a molecule of a tetrameric cyclophosphazene with a flexible macrocyclic organic substituent suitable for metal complexation.

Intercluster exchanges leading to hydride-centered bimetallic clusters: a multi-NMR, X-ray crystallographic, and DFT study.

Encouraged by the successful syntheses of alloy nanoclusters (or nanoparticles) via intercluster (or interparticle) reactions, herein we apply this methodology to prepare a series of bimetallic hydride clusters. Mixing of two clusters, [Ag7(H){E2P(OiPr)2}6] (E = S, 1; Se, 3) and [Cu7(H){E2P(OiPr)2}6] (E = S, 2; Se, 4), yields two series of hydride-centered bimetallic clusters, [CuxAg7-x(H){E2P(OiPr)2}6] (x = 0-7; E = S, 5; Se, 6). Their compositions are fully characterized by positive-mode ESI-MS spectrometry, multi-NMR spectroscopy, and the structures of [Cu6Ag(H){S2P(OiPr)2}6] (5a) and [CuAg6(H){Se2P(OiPr)2}6] (6a) by single crystal X-ray diffraction. The presence of individual compounds in solution is the result of a (dynamic) chemical equilibrium primarily driven by metal exchanges. In fact, the process of inter-cluster exchange of 1 and 2 leading to hydride-centered bimetallic clusters 5 can be monitored by concentration-dependent 31P NMR spectroscopy of which the higher concentration of 1 in the reaction, the closer to its resonance will be the distribution, in accord with Le Chatelier's principle. The dynamic equilibrium is further confirmed by 2D exchange spectroscopy that reveals a stepwise process involving one metal exchange at a time. DFT calculations on a model series of clusters 6 show that silver prefers occupying the inner tetrahedral positions, while copper favors capping positions, in full agreement with the crystal structure of 5a and 6a.

Design, Synthesis, Crystal Structure and Photoluminescence Properties of Four New Europium (III) Complexes with Fluorinated β-Diketone Ligand

The strong photoluminescence properties of europium complexes with organic ligands attracted the attention of many researchers and found a wide range of uses in medical, industrial and biological fields. In this article, four new Tetrakis europium complexes 3a, 3b, 3c and 3d have been prepared using 1-phenyl-4,4,4-trifluoro-1,3-butenedionato ligand and pyridinium, bipyridinium, piperazinium and piperidinium counter cations. These complexes have been characterized by negative FAB-mass. The crystal structures of 3a, 3b, 3c and 3d were determined by single crystal X-ray diffraction analysis. The complex 3a crystallized in monoclinic form, space group P21/n with four molecules in the unit cell. The complex 3b crystallized in monoclinic form, space group P2/n with two complex molecules in the unit cell. The complex 3c crystallized in monoclinic form, space group C2/c with sixteen molecules in the unit cell. The complex 3d crystallized in monoclinic form, space group P21/n with four complex molecules in the unit cell. The complex 3a has 1,2-alternative structure, 3b has 1,3-alternative structure, 3c has cone like structure and 3d has partial cone like structure. The photoluminescence properties of these complexes have been evaluated. Strong red emissions were observed in all four complexes due to 5D0 → 7F2 transition of Europium (III) ions under UV excitation. Four β-diketone ligands acted as strong antenna ligands and transferred the absorbed energy to europium (III) ion effectively; consequently strong red luminescence was observed.

Luminescent [ZnIILnIII] complexes anchored on graphene: Synthesis and crystal structures of [ZnIIEuIII] and [ZnIITbIII] complexes decorated with pyrene groups

Two [ZnLn] heterobinuclear complexes decorated with pyrene groups, [ZnEu(valpn)(hfac)2(pb)], have been obtained, in order to be deposited on graphene (LnIIIEuIII 2a; TbIII 2b); H2valpn is the Schiff base compartmental ligand resulted from the condensation reaction between o‐vanillin and propylenediamine (Hpb = 1‐pyrenebutiric acid; Hhfac = hexafluoroacetylacetone). The two complexes have been obtained by replacing the acetato ligand in [ZnEu(valpn)(hfac)2(CH3COO)] (EuIII: 1a; TbIII: 1b) by pb− anions. The crystal structures of 1a, 2a, and 2b have been solved and described. Compounds 2a and 2b were grafted on monolayer graphene/quartz. The new hybrid materials, 2a/graphene and 2b/graphene, as well as the starting complexes are luminescent. The two hybrid materials have been characterized by Raman spectroscopy, atomic force microscopy (AFM), and scanning electron microscopy (SEM) measurements, which confirm the presence of the complexes on graphene.

Phosphorus-nitrogen compounds. Part 48. Syntheses of the phosphazenium salts containing 2-pyridyl pendant arm: Structural characterizations, thermal analysis, antimicrobial and cytotoxic activity studies

The phosphazenium salts (protic ionic liquids, PILs/protic molten salts, PMOSs) ( 6a-6d and 7a ) of the free phosphazene bases ( 4a-4d and 5a ) were prepared by the reactions of the corresponding cyclotriphosphazenes with the bulky gentisic acid. The structures of the PMOS were evaluated using the elemental analyses, FTIR, 1 H, 13 C{ 1 H} and 31 P{ 1 H} NMR data. The molecular and crystal structures of 4a and 6c were established by X-ray crystallography. The thermal properties of the PMOS were determined using TG and DTA techniques. On the other hand, the antimicrobial activities of the free phosphazene bases ( 4a-4d and 5a-5d ) and PMOSs ( 6a-6d and 7a ) were screened against the selected bacteria and yeast strains. The antimicrobial activities of the free phosphazene bases and the PMOSs were compared. The interactions of the phosphazenes and their salts with plasmid DNA were elucidated by the agarose gel electrophoresis. The evaluations of the cytotoxic activities of these compounds were also studied against to L929 fibroblast and breast cancer cells (MDA-MB-231).

The syntheses of pyrazole amine substituted cyclotriphosphazenes: Spectroscopic and crystallographic characterizations

The aminolysis reactions of hexachlorocyclotriphosphazene, N3P3Cl6 (1a) and di-spirodioxy cyclotriphosphazene derivative N3P3Cl2[OCH2(CF2)2CH2O]2 (1b) with 1-benzyl-1H-pyrazol-3-amine (2) were investigated. Two new pyrazole amine substituted cyclotriphosphazene derivatives (3a, b) were obtained. Both compounds (3a, b) have been characterized by elemental analysis, MALDI-TOF mass spectrometry, 1H, and 31P NMR spectroscopy. The molecular and crystal structures of 3a and 3b were confirmed by single crystal X-Ray crystallography. Hirshfeld surface analyses of the crystal structures of 3a and 3b were investigated to determine the remarkable interactions between the molecules and the packing nature of the molecules in the crystals.

Synthesis of Bis(2,2,3,3-tetrafluoro-1,4-butanedialkoxy)-2-trans-6-bis(4-fluorobenzyl)spirocyclotetraphosphazene: Structural Characterization, Biological Activity and DFT Studies

The Cl replacement reaction of octachlorocyclotetraphosphazene, N4P4Cl8 (1), with two equimolar amounts of N-(4-fluorobenzyl)-N′-methylpropane-1,3-diamine led to the formation of 4,4,8,8-tetrachloro-2-trans-6-bis-N-(4-fluorobenzyl)-N′-methylpropane-1,3-diamino-cyclotetraphosphazene (2). The reaction of 2 with excess sodium 2,2,3,3-tetrafluoro-1,4-butanedioxide afforded the bis(2,2,3,3-tetrafluoro-1,4-butanedialkoxy)-2-trans-6-bis(4-fluorobenzyl)spirocyclotetraphosphazene (2a). The elemental analyses, mass spectrum (ESI–MS), FTIR, HSQC, HMBC, 1H, 13C and 31P NMR spectral data of 2a were consistent with the proposed structure. The crystal structure of 2a was elucidated by X-ray diffraction method. The spectroscopic data of the molecules (2 and 2a) in the ground state were investigated by the Density Functional Theory (DFT) from the crystal structures. On the other hand, compound 2a was found to be the most active against S. aureus G(+) (MIC value: 125 µM). Whilst, any antifungal activity of 2a was not observed against C. albicans and C. tropicalis. This compound also exhibits cytotoxic activity against L929 fibroblast and MCF-7 breast cancer cells. The interaction of 2a with pBR322 DNA was researched using gel electrophoresis. It is understood that the change in DNA conformation by interstrand of 2a with A/A and G/G nucleobases in DNA. The synthesis, spectroscopic and crystallographic characterizations, biological activities and DFT studies of bis(2,2,3,3-tetrafluoro-1,4-butanedialkoxy)-2-trans-6-bis(4-fluorobenzyl)spirocyclotetraphosphazene were presented.

Green and Efficient Synthesis of Fluorescent Bis(pyrazolyl)methanes in Choline Chloride/Urea Deep Eutectic Solvent

A series of pyrazole-based heteroaromatic compounds were synthesized by the reaction of 3-methyl-5-pyrazolone and aromatic aldehydes in Choline chloride/urea DES as a green solvent. This simple and green procedure has advantages such as easy operation, short reaction times, efficient yields, low cost and minimum use of hazardous solvents and catalysts. The structure of compounds was determined by IR, 1H and 13C NMR spectra, and the crystal structure of 4a was confirmed using X-ray crystallographic analysis. The optical properties of Pyrazole derivatives 4a-g have also been studied with UV/vis and fluorescence spectroscopy. All of these pyrazole-containing heteroaromatic compounds displayed maximum emission peak from 340 to 360 nm.

Synthesis, structural characterization, and properties of triorganotin complexes of Schiff base derived from 3‐aminobenzoic acid and salicylaldehyde or 2,4‐pentanedione

Six new triorganotin 3‐(salicylideneamino)benzoates (1a–1c) and 3‐(4‐oxo‐2‐penten‐2‐ylamino)benzoates (2a–2c), 3‐(2‐HOC6H4CH=N)C6H4COOSnR3, and 3‐(CH3COCH=C(CH3)NH)C6H4COOSnR3 (R = Ph, a; Cy, b; Bu, c) have been synthesized by one‐pot reaction of 3‐aminobenzoic acid, salicylaldehyde (or 2,4‐pentanedione), and triorganotin hydroxide and characterized by elemental analysis, infrared, and nuclear magnetic resonance (1H, 13C, and 119Sn) spectra. The crystal structures of 1a, 1b, and 2a–2c have been determined by the single crystal X‐ray diffraction. Complexes 1a and 2a exhibit a 44‐membered macrocyclic tetramer and a polymeric zigzag chain, respectively, in which tin atoms show trans‐[C3SnO2] trigonal bipyramidal geometry with the axial positions being occupied by the carboxylate oxygen atom and the phenolic (or ketone) oxygen atom from another ligand. Complex 1b adopts a distorted tetrahedral geometry at tin, and there are two molecules differing in the relative orientation of the carboxylate toward the imino group. Compounds 2a⋅CH3OH, 2b⋅H2O, and 2c⋅H2O are five‐coordinated mononuclear adducts with one coordinated solvent molecule and display different supramolecular organizations in which there are the centrosymmetric R22(16), R42(22), and R64(34) macrocycle motifs formed by the O–H⋅⋅⋅O, N–H⋅⋅⋅O, and C–H⋅⋅⋅O hydrogen bonds. The fluorescence spectrum indicates that the complexes may be explored for potential blue luminescent materials. Compared to cisplatin, these compounds exhibit enhanced cytotoxic efficacy and can be considered as anticancer agents for further study.