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Abstract <p>The previously synthesized 4-(2,4,5-triphenyl-1<i>H</i>-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, <i>P</i>2<sub>1</sub>2<sub>1</sub>2<sub>1</sub> space group, with crystal parameters found <i>a</i>&#xa0;=&#xa0;9.3659(8)&#xa0;Å, <i>b</i>&#xa0;=&#xa0;10.9060(8)&#xa0;Å, <i>c</i>&#xa0;=&#xa0;21.2433(18)&#xa0;Å, <i>Z</i>&#xa0;=&#xa0;4 and <i>V</i>&#xa0;=&#xa0;2169.9(3)&#xa0;Å<sup>3</sup>. A single-crystal X-ray investigation of the compound revealed that hydrogen bonds and Van der Waals interactions play a crucial&#xa0;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.</p>

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

  • 期刊论文

  • 发表日期：

    2025年2月1日

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  • L. A. Abdulsamad,
  • S. D. Kanmazalp,
  • S. S. Jasim,
  • A. A. Abdelhamid

摘要

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.