Information card for entry 2232907

Structure parameters

• Chemical name: 5-[(1<i>H</i>-Benzimidazol-1-yl)methyl]benzene-1,3-dicarboxylic acid
• Formula: C16 H12 N2 O4
• Calculated formula: C16 H12 N2 O4
• SMILES: c1(cc(cc(c1)C(=O)O)C(=O)O)Cn1cnc2c1cccc2
• Title of publication: 5-[(1<i>H</i>-Benzimidazol-1-yl)methyl]benzene-1,3-dicarboxylic acid
• Authors of publication: Cheng, Xiao-Chun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3299
• a: 7.7159 ± 0.0011 Å
• b: 8.4559 ± 0.0012 Å
• c: 10.9742 ± 0.0015 Å
• α: 97.286 ± 0.002°
• β: 104.928 ± 0.002°
• γ: 98.029 ± 0.002°
• Cell volume: 675.07 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 0.838
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes