Information card for entry 2230808

Structure parameters

• Chemical name: Potassium <i>N</i>-chloro-<i>o</i>-toluenesulfonamidate monohydrate
• Formula: C7 H9 Cl K N O3 S
• Calculated formula: C7 H9 Cl K N O3 S
• SMILES: [K+].ClN=S([O-])(=O)c1c(cccc1)C.O
• Title of publication: Potassium <i>N</i>-chloro-<i>o</i>-toluenesulfonamidate monohydrate
• Authors of publication: Gowda, B. Thimme; Foro, Sabine; Shakuntala, K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: m961
• a: 11.4968 ± 0.0009 Å
• b: 6.799 ± 0.0005 Å
• c: 26.883 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2101.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes