Information card for entry 1513067

Structure parameters

• Common name: 5-sulfosalicylate potassium tetrahydrate
• Formula: C7 H3 K2 O7.5 S
• Calculated formula: C7 H3 K2 O7.5 S
• SMILES: S(=O)(=O)([O-])c1cc(c(O)cc1)C(=O)[O-].[K+].[K+].O.O
• Title of publication: Crystal structures and physical properties of 5-sulfosalicylate and violurate metal-organic crystals – experimental vs. theoretical study
• Authors of publication: Storp, Jüergen; Stolle, Cornelia; Ivanova, Bojidarka; Spiteller, Michael
• Journal of publication: Journal of Coordination Chemistry
• Year of publication: 2012
• Journal volume: 65
• Pages of publication: 2055
• a: 7.4067 ± 0.0015 Å
• b: 11.291 ± 0.003 Å
• c: 27.061 ± 0.006 Å
• α: 90°
• β: 97.024 ± 0.007°
• γ: 90°
• Cell volume: 2246.1 ± 0.9 ų
• Cell temperature: 204 ± 2 K
• Ambient diffraction temperature: 204 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.1958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No