Information card for entry 2012222

Structure parameters

• Chemical name: Imidazolium 3-nitrobenzoate
• Formula: C10 H9 N3 O4
• Calculated formula: C10 H9 N3 O4
• SMILES: O=C([O-])c1cc(N(=O)=O)ccc1.[nH+]1c[nH]cc1
• 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: 5.826 ± 0.002 Å
• b: 23.411 ± 0.007 Å
• c: 7.556 ± 0.002 Å
• α: 90°
• β: 90.53 ± 0.03°
• γ: 90°
• Cell volume: 1030.5 ± 0.5 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 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: 0.147
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes