Information card for entry 2015531

Structure parameters

• Chemical name: Sodium trichloromethanesulfonate monohydrate
• Formula: C H2 Cl3 Na O4 S
• Calculated formula: C H2 Cl3 Na O4 S
• SMILES: S(=O)(=O)([O-])C(Cl)(Cl)Cl.[Na+].O
• Title of publication: Sodium trichloromethanesulfonate monohydrate
• Authors of publication: Damian, Emiliana; Eriksson, Lars; Sandström, Magnus
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: m419 - m420
• a: 10.727 ± 0.007 Å
• b: 5.828 ± 0.003 Å
• c: 12.613 ± 0.009 Å
• α: 90°
• β: 103.24 ± 0.08°
• γ: 90°
• Cell volume: 767.6 ± 0.9 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes