Information card for entry 2227327

Structure parameters

• Chemical name: 2-Amino-5-bromopyridinium 3-carboxy-4-hydroxybenzenesulfonate
• Formula: C12 H11 Br N2 O6 S
• Calculated formula: C12 H11 Br N2 O6 S
• SMILES: Brc1ccc([nH+]c1)N.S(=O)(=O)([O-])c1ccc(O)c(c1)C(=O)O
• Title of publication: 2-Amino-5-bromopyridinium 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: 9
• Pages of publication: o2408 - o2409
• a: 7.8425 ± 0.0002 Å
• b: 10.8682 ± 0.0003 Å
• c: 16.5457 ± 0.0005 Å
• α: 85.207 ± 0.002°
• β: 83.29 ± 0.002°
• γ: 86.537 ± 0.002°
• Cell volume: 1393.87 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1726
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes