Information card for entry 8102101

Structure parameters

• Chemical name: potassium 3-carboxy-4-hydroxybenzenesulfonate
• Formula: C7 H11 K O9 S
• Calculated formula: C7 H11 K O9 S
• SMILES: [K+].S(=O)(=O)([O-])c1ccc(O)c(c1)C(=O)O.O.O.O
• Title of publication: Crystal structure of triaquapotassium 3-carboxy-4-hydroxybenzenesulfonate, K(H~2~O)~3~(C~7~H~5~SO~6~)
• Authors of publication: Han, M.-L.; Du, Z.-X.; Wang, L.-Z.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2007
• Journal volume: 222
• Journal issue: 2
• Pages of publication: 131 - 132
• a: 7.3019 ± 0.0008 Å
• b: 7.3173 ± 0.0008 Å
• c: 11.9931 ± 0.0013 Å
• α: 87.66 ± 0.002°
• β: 81.889 ± 0.002°
• γ: 72.126 ± 0.001°
• Cell volume: 603.76 ± 0.11 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0287
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No