Information card for entry 2236772

Structure parameters

• Chemical name: Potassium <i>N</i>-bromo-2-nitrobenzenesulfonamidate monohydrate
• Formula: C6 H6 Br K N2 O5 S
• Calculated formula: C6 H6 Br K N2 O5 S
• SMILES: c1(c(cccc1)N(=O)=O)S(=O)([O-])=NBr.[K+].O
• Title of publication: Potassium <i>N</i>-bromo-2-nitrobenzenesulfonamidate monohydrate
• Authors of publication: Gowda, B. Thimme; Foro, Sabine; Spandana, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: m1358
• a: 13.034 ± 0.002 Å
• b: 12.815 ± 0.002 Å
• c: 6.7741 ± 0.0009 Å
• α: 90°
• β: 100.65 ± 0.01°
• γ: 90°
• Cell volume: 1112 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0633
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes