Information card for entry 2238242

Structure parameters

• Chemical name: Potassium <i>N</i>-bromo-4-chloro-2-methylbenzenesulfonamidate monohydrate
• Formula: C7 H8 Br Cl K N O3 S
• Calculated formula: C7 H8 Br Cl K N O3 S
• SMILES: BrN=S([O-])(=O)c1c(cc(Cl)cc1)C.[K+].O
• Title of publication: Potassium <i>N</i>-bromo-4-chloro-2-methylbenzenesulfonamidate monohydrate
• Authors of publication: Spandana, H. S.; Foro, Sabine; Gowda, B. Thimme
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: m370
• a: 15.265 ± 0.001 Å
• b: 11.4817 ± 0.0008 Å
• c: 6.7552 ± 0.0005 Å
• α: 90°
• β: 101.617 ± 0.007°
• γ: 90°
• Cell volume: 1159.72 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.0527
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes