Information card for entry 2003458

Structure parameters

• Chemical name: Potassium 4-sulfonatobenzoic acid
• Formula: C7 H5 K O5 S
• Calculated formula: C7 H5 K O5 S
• SMILES: [K+].S(=O)(=O)([O-])c1ccc(cc1)C(=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: 6.3113 ± 0.001 Å
• b: 7.5404 ± 0.001 Å
• c: 9.8868 ± 0.001 Å
• α: 103.832 ± 0.01°
• β: 99.202 ± 0.01°
• γ: 100.707 ± 0.01°
• Cell volume: 438.5 ± 0.11 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: 0.0438
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for all reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.0821
• Goodness-of-fit parameter for all reflections: 1.07
• Goodness-of-fit parameter for significantly intense reflections: 1.165
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No