Information card for entry 2230806

Structure parameters

• Chemical name: Potassium <i>N</i>-bromo-2-chlorobenzenesulfonamidate sesquihydrate
• Formula: C6 H7 Br Cl K N O3.5 S
• Calculated formula: C6 H7 Br Cl K N O3.5 S
• SMILES: c1(c(cccc1)Cl)S(=O)([O-])=NBr.[K+].O.O
• Title of publication: Potassium <i>N</i>-bromo-2-chlorobenzenesulfonamidate sesquihydrate
• 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: m926
• a: 12.343 ± 0.002 Å
• b: 52.066 ± 0.006 Å
• c: 6.942 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4461.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes