Information card for entry 2003457

Structure parameters

• Chemical name: Potassium 4-sulfonatobenzoic acid monohydrate
• Formula: C7 H7 K O6 S
• Calculated formula: C7 H7 K O6 S
• SMILES: [K+].S(=O)(=O)([O-])c1ccc(cc1)C(=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: 6.0576 ± 0.001 Å
• b: 6.7412 ± 0.001 Å
• c: 12.479 ± 0.002 Å
• α: 90.278 ± 0.01°
• β: 95.841 ± 0.01°
• γ: 106.379 ± 0.01°
• Cell volume: 486.07 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for all reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.085
• Goodness-of-fit parameter for all reflections: 1.095
• Goodness-of-fit parameter for significantly intense reflections: 1.14
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No