Information card for entry 2238750

Structure parameters

• Chemical name: 4-Nitrobenzeneaminium 3-carboxy-4-hydroxybenzenesulfonate monohydrate
• Formula: C13 H14 N2 O9 S
• Calculated formula: C13 H14 N2 O9 S
• SMILES: c1cc(cc(c1O)C(=O)O)S(=O)(=O)[O-].c1cc(ccc1N(=O)=O)[NH3+].O
• Title of publication: 4-Nitroanilinium 3-carboxy-4-hydroxybenzenesulfonate monohydrate
• Authors of publication: Sivakumar, P. K.; Kumar, M. Krishna; Chakkaravarthi, G.; Kumar, R. Mohan; Kanagadurai, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1609
• a: 13.2676 ± 0.0003 Å
• b: 13.5572 ± 0.0003 Å
• c: 17.1246 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3080.23 ± 0.12 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No