Information card for entry 2240978

Structure parameters

• Chemical name: Potassium (1<i>S</i>,2<i>S</i>,3<i>S</i>,4<i>R</i>)-1,2,3,4,5-pentahydroxypentane-1-sulfonate monohydrate
• Formula: C5 H13 K O9 S
• Calculated formula: C5 H13 K O9 S
• SMILES: [K+].[O-]S(=O)(=O)[C@@H]([C@H]([C@H]([C@@H](CO)O)O)O)O.O
• Title of publication: Crystal structure of potassium (1<i>S</i>)-<small>D</small>-lyxit-1-ylsulfonate monohydrate
• Authors of publication: Haines, Alan H.; Hughes, David L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: 993 - 996
• a: 23.3536 ± 0.0005 Å
• b: 9.0434 ± 0.0002 Å
• c: 4.9939 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1054.69 ± 0.04 ų
• Cell temperature: 139.9 ± 0.6 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0186
• Residual factor for significantly intense reflections: 0.0179
• Weighted residual factors for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections included in the refinement: 0.0479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes