Information card for entry 2212698

Structure parameters

• Chemical name: Pyridinium 4-carboxy-2-nitrobenzoate
• Formula: C13 H10 N2 O6
• Calculated formula: C13 H10 N2 O6
• SMILES: O=C([O-])c1ccc(C(=O)O)cc1N(=O)=O.c1[nH+]cccc1
• Title of publication: Pyridinium 4-carboxy-2-nitrobenzoate
• Authors of publication: Chen, Jiao-Jiao; Guo, Ming-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1400 - o1401
• a: 14.607 ± 0.004 Å
• b: 11.904 ± 0.004 Å
• c: 9.257 ± 0.003 Å
• α: 90°
• β: 126.051 ± 0.004°
• γ: 90°
• Cell volume: 1301.4 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes