Crystal structure, Hirshfeld surface analysis and vibrational spectral studies on P-nitroanilinium p-toluene sulphonate single crystal

Abstract

The single crystals of p-nitroanilinium p-toluene sulphonate have been grown by slow solvent evaporation method at room temperature. X-Ray diffraction data have been collected from single crystal X-ray diffraction analysis and reveals that the crystal crystallizes in monoclinic system with centro symmetric space group P 21/n. The lattice parameters are calculated to be a = 6.2189 (14)Å, b = 30.7201 (36)Å, c = 7.4080 (12) Å, α = γ = 90° and β = 97.25 (3)o. The volume of the unit cell is calculated to be = 1404.0 (4) (Å)3. The hydrogen bond interactions between the singly protonated 4-nitroanilinium cation and single dissociated toluene sulphonate (1-) anions forms a three dimensional network. The crystallite size is calculated to be 14.264 μm from powder X-ray diffraction spectrum by using Debye-Scherrer's formula. The vibrational spectra provide the presence of NH3, CH3, SO3 and NO2 group of the title molecule. Further the 3D Hirshfeld surface analysis and 2D fingerprint maps were used for quantitative mapping out of the intermolecular interactions.