Information card for entry 1545011

Structure parameters

• Chemical name: <i>N</i>-Bromo-<i>S</i>-(4-nitrophenyl)-<i>S</i>-phenylsulfimide
• Formula: C12 H9 Br N2 O2 S
• Calculated formula: C12 H9 Br N2 O2 S
• SMILES: BrN=S(c1ccc(N(=O)=O)cc1)c1ccccc1
• Title of publication: <i>N</i>-Bromo-<i>S</i>-(4-nitrophenyl)-<i>S</i>-phenylsulfimide
• Authors of publication: Sheikh, Md. Chanmiya; Yoshimura, Toshiaki; Fujii, Takayoshi; Miyatake, Ryuta
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 1
• Pages of publication: x162033
• a: 9.12236 ± 0.0001 Å
• b: 18.7734 ± 0.0003 Å
• c: 7.70271 ± 0.0001 Å
• α: 90°
• β: 108.576 ± 0.001°
• γ: 90°
• Cell volume: 1250.42 ± 0.03 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes