Information card for entry 4106588

Structure parameters

• Formula: C29 H36 B F10 P
• Calculated formula: C29 H36 B F10 P
• SMILES: [B]1(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)C[C@@H]([C@@H]([P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C)C1)C.[B]1(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)C[C@H]([C@H]([P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C)C1)C
• Title of publication: Olefin-Borane "van der Waals Complexes": Intermediates in Frustrated Lewis Pair Addition Reactions
• Authors of publication: Xiaoxi Zhao; Douglas W. Stephan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 12448 - 12450
• a: 9.0205 ± 0.0006 Å
• b: 19.6632 ± 0.0014 Å
• c: 16.1365 ± 0.0012 Å
• α: 90°
• β: 92.825 ± 0.004°
• γ: 90°
• Cell volume: 2858.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.124
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No