Information card for entry 2232549

Structure parameters

• Chemical name: 4-[(1<i>H</i>-benzimidazol-1-yl)methyl]benzoic acid
• Formula: C15 H12 N2 O2
• Calculated formula: C15 H12 N2 O2
• SMILES: c1(ccc(cc1)C(=O)O)Cn1cnc2c1cccc2
• Title of publication: Second monoclinic polymorph of 4-[(1<i>H</i>-benzimidazol-1-yl)methyl]benzoic acid
• Authors of publication: Kuai, Hai-Wei; Cheng, Xiao-Chun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3208
• a: 16.704 ± 0.003 Å
• b: 19.86 ± 0.003 Å
• c: 15.343 ± 0.003 Å
• α: 90°
• β: 102.007 ± 0.003°
• γ: 90°
• Cell volume: 4978.6 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1652
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes