Information card for entry 2228275

Structure parameters

• Chemical name: 4-Amino-3-ammoniobenzenesulfonate
• Formula: C6 H8 N2 O3 S
• Calculated formula: C6 H8 N2 O3 S
• SMILES: c1(cc(c(cc1)N)[NH3+])S(=O)(=O)[O-]
• Title of publication: 4-Amino-3-ammoniobenzenesulfonate
• Authors of publication: Liu, Jian-Lian; Du, Chao-Jun; Wang, Li-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3281
• a: 5.602 ± 0.001 Å
• b: 8.4135 ± 0.0015 Å
• c: 16.221 ± 0.003 Å
• α: 90°
• β: 95.613 ± 0.002°
• γ: 90°
• Cell volume: 760.9 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes