Information card for entry 2225360

Structure parameters

• Chemical name: 3,5-Dicarboxyanilinium nitrate dihydrate
• Formula: C8 H12 N2 O9
• Calculated formula: C8 H12 N2 O9
• SMILES: OC(=O)c1cc([NH3+])cc(c1)C(=O)O.O=N(=O)[O-].O.O
• Title of publication: 3,5-Dicarboxyanilinium nitrate dihydrate
• Authors of publication: Liang, Wen-Xian; Zhu, Yun-Ti
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o667
• a: 8.3436 ± 0.0017 Å
• b: 8.6234 ± 0.0017 Å
• c: 16.862 ± 0.003 Å
• α: 90°
• β: 97.31 ± 0.03°
• γ: 90°
• Cell volume: 1203.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0848
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes