Information card for entry 4110796

Structure parameters

• Formula: C21 H9 Br F21 N O4 S2
• Calculated formula: C21 H9 Br F21 N O4 S2
• SMILES: BrC(=S([O-])(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.FC(F)(F)c1ccc([n+]2ccccc2)cc1
• Title of publication: Synthesis and Characterization of Bromonium Ylides and Their Unusual Ligand Transfer Reactions with N-Heterocycles
• Authors of publication: Masahito Ochiai; Norihiro Tada; Kentaro Murai; Satoru Goto; Motoo Shiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 9608 - 9609
• a: 16.4499 ± 0.0012 Å
• b: 10.4918 ± 0.0007 Å
• c: 16.6856 ± 0.0012 Å
• α: 90°
• β: 99.204 ± 0.005°
• γ: 90°
• Cell volume: 2842.7 ± 0.3 ų
• Cell temperature: 93.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.2136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No