Information card for entry 4110114

Structure parameters

• Formula: C8 H4 Br F6 N O2 S
• Calculated formula: C8 H4 Br F6 N O2 S
• SMILES: [Br](=NS(=O)(=O)C(F)(F)F)c1ccc(cc1)C(F)(F)F
• Title of publication: A New Type of Imido Group Donor: Synthesis and Characterization of Sulfonylimino-λ3-bromane that Acts as a Nitrenoid in the Aziridination of Olefins at Room Temperature under Metal-Free Conditions
• Authors of publication: Masahito Ochiai; Takao Kaneaki; Norihiro Tada; Kazunori Miyamoto; Hiroshi Chuman; Motoo Shiro; Satoko Hayashi; Waro Nakanishi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12938 - 12939
• a: 13.0591 ± 0.0002 Å
• b: 9.8448 ± 0.0002 Å
• c: 8.9487 ± 0.0002 Å
• α: 90°
• β: 93.0748 ± 0.0007°
• γ: 90°
• Cell volume: 1148.83 ± 0.04 ų
• Cell temperature: 93.1 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 significantly intense reflections: 0.0293
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No