Information card for entry 2018954

Structure parameters

• Common name: triammonium 5-sulfosalicylate
• Chemical name: Triammonium 3-carboxy-4-hydroxybenzenesulfonate 3-carboxylato-4-hydroxybenzenesulfonate
• Formula: C14 H21 N3 O12 S2
• Calculated formula: C14 H21 N3 O12 S2
• SMILES: [NH4+].[NH4+].[NH4+].c1(c(ccc(c1)S(=O)(=O)[O-])O)C(=O)[O-].c1(c(ccc(c1)S(=O)(=O)[O-])O)C(=O)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: 18.7682 ± 0.0008 Å
• b: 5.0027 ± 0.0002 Å
• c: 21.2122 ± 0.001 Å
• α: 90°
• β: 101.99 ± 0.004°
• γ: 90°
• Cell volume: 1948.2 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes