Information card for entry 4102817

Structure parameters

• Formula: C49 H28 B2 F30 N O2
• Calculated formula: C46 H21 B2 F30 N O2
• SMILES: Fc1c(c(F)c(F)c(F)c1F)[B]([O]=CO[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[NH2+]1C(CCCC1(C)C)(C)C
• Title of publication: Tandem Frustrated Lewis Pair/Tris(pentafluorophenyl)borane-Catalyzed Deoxygenative Hydrosilylation of Carbon Dioxide
• Authors of publication: Andreas Berkefeld; Warren E. Piers; Masood Parvez
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 10660 - 10661
• a: 11.8006 ± 0.0003 Å
• b: 12.2935 ± 0.0003 Å
• c: 18.6776 ± 0.0003 Å
• α: 104.238 ± 0.0013°
• β: 106.01 ± 0.0014°
• γ: 95.319 ± 0.0012°
• Cell volume: 2486.72 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No