Information card for entry 2229097

Structure parameters

• Chemical name: 4-Aminopyridinium-3-sulfonate monohydrate
• Formula: C5 H8 N2 O4 S
• Calculated formula: C5 H8 N2 O4 S
• SMILES: c1c(c(cc[nH+]1)N)S(=O)(=O)[O-].O
• Title of publication: 4-Aminopyridinium-3-sulfonate monohydrate
• Authors of publication: Zhu, Zhi-Biao; Gao, Shan; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o456
• a: 31.6739 ± 0.0013 Å
• b: 6.5824 ± 0.0003 Å
• c: 7.3204 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1526.23 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes