Information card for entry 2230612

Structure parameters

• Chemical name: Sodium <i>p</i>-toluenesulfinate tetrahydrate
• Formula: C7 H15 Na O6 S
• Calculated formula: C7 H15 Na O6 S
• SMILES: [Na+].O.O.O.O.S(=O)([O-])c1ccc(cc1)C
• Title of publication: Sodium <i>p</i>-toluenesulfinate tetrahydrate
• Authors of publication: Betz, Richard; Gerber, Thomas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: m898
• a: 15.9432 ± 0.0019 Å
• b: 6.1825 ± 0.0007 Å
• c: 12.2668 ± 0.0015 Å
• α: 90°
• β: 100.166 ± 0.005°
• γ: 90°
• Cell volume: 1190.1 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0335
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes