Information card for entry 2016225

Structure parameters

• Chemical name: 3-aminopyrimidinium 3-carboxy-4-hydroxybenzenesulfonate
• Formula: C12 H12 N2 O6 S
• Calculated formula: C12 H12 N2 O6 S
• SMILES: c1(c(ccc(c1)S(=O)(=O)[O-])O)C(=O)O.c1c(ccc[nH+]1)N
• Title of publication: Two salts of 5-sulfosalicylic acid and 3-aminopyridine
• Authors of publication: Meng, Xiang-Gao; Zhou, Chun-Shan; Wang, Li; Liu, Chang-Lin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o667 - o670
• a: 13.9642 ± 0.001 Å
• b: 12.8331 ± 0.0009 Å
• c: 15.7831 ± 0.0011 Å
• α: 90°
• β: 114.957 ± 0.002°
• γ: 90°
• Cell volume: 2564.3 ± 0.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1065
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes