Information card for entry 2220914

Structure parameters

• Chemical name: 4-Methyl-2-n-propyl-1<i>H</i>-benzimidazole-6-carboxylic acid
• Formula: C12 H14 N2 O2
• Calculated formula: C12 H14 N2 O2
• SMILES: O=C(O)c1cc(c2nc([nH]c2c1)CCC)C
• Title of publication: 4-Methyl-2-<i>n</i>-propyl-1<i>H</i>-benzimidazole-6-carboxylic acid
• Authors of publication: Xu, Bing; Yong, Ling; Wang, Dan; Zhang, Ren; Li, Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o226
• a: 12.0548 ± 0.0017 Å
• b: 12.0548 ± 0.0017 Å
• c: 31.899 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4635.5 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1131
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1726
• Weighted residual factors for all reflections included in the refinement: 0.195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes