Information card for entry 2214162

Structure parameters

• Chemical name: Sodium N-bromo-4-chloro-2-methylbenzenesulfonamidate sesquihydrate
• Formula: C7 H9 Br Cl N Na O3.5 S
• Calculated formula: C7 H9 Br Cl N Na O3.5 S
• SMILES: c1(c(cc(cc1)Cl)C)S(=O)([O-])=NBr.O.O.[Na+]
• Title of publication: Sodium <i>N</i>-bromo-4-chloro-2-methylbenzenesulfonamidate sesquihydrate
• Authors of publication: B. Thimme Gowda; Jozef Kožíšek; Miroslav Tokarčík; Hartmut Fuess
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: m1957 - m1957
• a: 11.055 ± 0.002 Å
• b: 6.7804 ± 0.0014 Å
• c: 30.727 ± 0.006 Å
• α: 90°
• β: 98.84 ± 0.03°
• γ: 90°
• Cell volume: 2275.9 ± 0.8 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 8
• 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: 0.0857
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes