Information card for entry 2226956

Structure parameters

• Chemical name: 2-Amino-5-methylpyridinium 3-carboxy-4-hydroxybenzenesulfonate
• Formula: C13 H14 N2 O6 S
• Calculated formula: C13 H14 N2 O6 S
• SMILES: [nH+]1cc(ccc1N)C.S(=O)(=O)([O-])c1cc(c(O)cc1)C(=O)O
• Title of publication: 2-Amino-5-methylpyridinium 3-carboxy-4-hydroxybenzenesulfonate
• Authors of publication: Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2153 - o2154
• a: 7.8635 ± 0.0001 Å
• b: 10.8827 ± 0.0001 Å
• c: 16.3907 ± 0.0002 Å
• α: 84.612 ± 0.001°
• β: 81.802 ± 0.001°
• γ: 86.29 ± 0.001°
• Cell volume: 1380.31 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes