Information card for entry 2012219

Structure parameters

• Chemical name: Benzimidazolium 3-nitrobenzoate
• Formula: C14 H11 N3 O4
• Calculated formula: C14 H11 N3 O4
• SMILES: O=C([O-])c1cc(N(=O)=O)ccc1.[nH+]1c[nH]c2ccccc12
• Title of publication: Two-component molecular crystals from <i>N</i>-heteroaromatics and nitrobenzoic acids
• Authors of publication: Hashizume, Daisuke; Iegaki, Masataka; Yasui, Masanori; Iwasaki, Fujiko; Meng, Jiben; Wen, Zhong; Matsuura, Teruo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 9
• Pages of publication: 1067 - 1072
• a: 12.522 ± 0.002 Å
• b: 10.7827 ± 0.0012 Å
• c: 4.8838 ± 0.0006 Å
• α: 90°
• β: 93.23 ± 0.004°
• γ: 90°
• Cell volume: 658.37 ± 0.15 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes