Information card for entry 2018953

Structure parameters

• Common name: ammonium 5-sulfosalicylate monohydrate
• Chemical name: Ammonium 3-carboxy-4-hydroxybenzenesulfonate monohydrate
• Formula: C7 H11 N O7 S
• Calculated formula: C7 H11 N O7 S
• SMILES: S(=O)(=O)([O-])c1ccc(O)c(c1)C(=O)O.[NH4+].O
• Title of publication: Hydrogen bonding in two ammonium salts of 5-sulfosalicylic acid: ammonium 3-carboxy-4-hydroxybenzenesulfonate monohydrate and triammonium 3-carboxy-4-hydroxybenzenesulfonate 3-carboxylato-4-hydroxybenzenesulfonate
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: 534 - 537
• a: 11.8476 ± 0.0003 Å
• b: 7.2879 ± 0.0002 Å
• c: 12.1343 ± 0.0003 Å
• α: 90°
• β: 105.018 ± 0.003°
• γ: 90°
• Cell volume: 1011.94 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0359
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes