Information card for entry 2012223

Structure parameters

• Chemical name: Imidazolium 4-nitrobenzoate
• Formula: C10 H9 N3 O4
• Calculated formula: C10 H9 N3 O4
• SMILES: [O-]C(=O)c1ccc(N(=O)=O)cc1.[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: 7.5395 ± 0.0007 Å
• b: 11.8374 ± 0.0015 Å
• c: 5.9689 ± 0.0012 Å
• α: 100.145 ± 0.014°
• β: 90.731 ± 0.013°
• γ: 102.998 ± 0.009°
• Cell volume: 510.19 ± 0.13 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 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: 0.106
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes