Information card for entry 2214164

Structure parameters

• Chemical name: Sodium N-bromo-4-fluorobenzenesulfonamidate sesquihydrate
• Formula: C6 H7 Br F N Na O3.5 S
• Calculated formula: C6 H7 Br F N Na O3.5 S
• SMILES: c1(ccc(cc1)F)S(=O)([O-])=NBr.O.O.[Na+]
• Title of publication: Sodium <i>N</i>-bromo-4-fluorobenzenesulfonamidate 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: m1958 - m1958
• a: 10.3985 ± 0.0008 Å
• b: 6.7027 ± 0.0004 Å
• c: 29.892 ± 0.002 Å
• α: 90°
• β: 96.71 ± 0.008°
• γ: 90°
• Cell volume: 2069.1 ± 0.2 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.0785
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes