Information card for entry 2212359

Structure parameters

• Chemical name: Sodium 2-chloro-2-hydroxyethanesulfonate hemihydrate
• Formula: C3 H7 Cl Na O4.5 S
• Calculated formula: C3 H7 Cl Na O4.5 S
• SMILES: [Na+].ClCC(O)CS(=O)(=O)[O-].O
• Title of publication: Sodium 3-chloro-2-hydroxyethanesulfonate hemihydrate
• Authors of publication: Dan Xu; Bao-Kuan Zhou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: m337 - m338
• a: 28.523 ± 0.006 Å
• b: 5.2756 ± 0.0011 Å
• c: 10.722 ± 0.002 Å
• α: 90°
• β: 101.67 ± 0.03°
• γ: 90°
• Cell volume: 1580.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes