Information card for entry 2232299

Structure parameters

• Chemical name: 2,3-Diaminopyridinium 3-carboxy-4-hydroxybenzenesulfonate monohydrate
• Formula: C12 H15 N3 O7 S
• Calculated formula: C12 H15 N3 O7 S
• SMILES: [nH+]1c(N)c(N)ccc1.S(=O)(=O)([O-])c1ccc(O)c(c1)C(=O)O.O
• Title of publication: 2,3-Diaminopyridinium 3-carboxy-4-hydroxybenzenesulfonate monohydrate
• Authors of publication: Hemamalini, Madhukar; Goh, Jia Hao; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3122
• a: 7.0407 ± 0.0007 Å
• b: 15.5775 ± 0.0016 Å
• c: 13.6244 ± 0.0012 Å
• α: 90°
• β: 101.491 ± 0.002°
• γ: 90°
• Cell volume: 1464.3 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes