Information card for entry 4110795

Structure parameters

• Formula: C10 H4 Br F9 O4 S2
• Calculated formula: C10 Br F9 O4 S2
• SMILES: [Br](c1ccc(cc1)C(F)(F)F)=C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
• 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: 12.352 ± 0.005 Å
• b: 10.816 ± 0.005 Å
• c: 12.959 ± 0.005 Å
• α: 90°
• β: 115.46 ± 0.03°
• γ: 90°
• Cell volume: 1563.2 ± 1.2 ų
• Cell temperature: 93.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.203
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No