Crystal Structure and Solid State Assembly Inspection by Hirshfeld Surface Analysis of the Imidazole-Based Ligand

Abstract— The previously synthesized 4-(2,4,5-triphenyl-1H-imidazol-1-yl)benzoic acid (THBA) structure was characterized by single crystal and finally confirmed by single crystal X-ray diffraction method. This molecule crystallizes in the orthorhombic crystal system, P2₁2₁2₁ space group, with crystal parameters found a = 9.3659(8) Å, b = 10.9060(8) Å, c = 21.2433(18) Å, Z = 4 and V = 2169.9(3) Å³. A single-crystal X-ray investigation of the compound revealed that hydrogen bonds and Van der Waals interactions play a crucial role in the stability of the crystal packing. At this point, comparative studies on crystallographic properties and Hirshfeld surface analysis have been carried out to characterize the binding states and crystal structure of THBA at molecular stability. The supramolecular features contain N–H⋯O (inter) and C–H⋯O (inter and intra) hydrogen bonding interactions, which are supported using Hirshfeld surface and 2D fingerprint analysis.