Information card for entry 2003456

Structure parameters

• Chemical name: Potassium 4-Sulfonatobenzoic acid dihydrate
• Formula: C7 H9 K O7 S
• Calculated formula: C7 H9 K O7 S
• SMILES: [K+].S(=O)(=O)([O-])c1ccc(cc1)C(=O)O.O.O
• Title of publication: Three Polymorphs of Potassium 4-Sulfonatobenzoic Acid
• Authors of publication: Kariuki, B. M.; Jones, W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 5
• Pages of publication: 867 - 871
• a: 8.6449 ± 0.001 Å
• b: 9.9416 ± 0.001 Å
• c: 12.892 ± 0.002 Å
• α: 90°
• β: 94.96 ± 0.09°
• γ: 90°
• Cell volume: 1103.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for all reflections: 0.0859
• Weighted residual factors for significantly intense reflections: 0.0812
• Goodness-of-fit parameter for all reflections: 1.063
• Goodness-of-fit parameter for significantly intense reflections: 1.221
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No