Information card for entry 4121274

Structure parameters

• Formula: C38 H32 B F10 O P
• Calculated formula: C38 H32 B F10 O P
• SMILES: [P+]1([C@H]2[C@H]3CC[C@@H]([C@@H]2[B](C1=O)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)C3)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[P+]1([C@@H]2[C@@H]3CC[C@H]([C@H]2[B](C1=O)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)C3)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Carbonylation Reactions of Intramolecular Vicinal Frustrated Phosphane/Borane Lewis Pairs
• Authors of publication: Muhammad Sajid; Arunlibertsen Lawzer; Weishi Dong; Christoph Rosorius; Wolfram Sander; Birgitta Schirmer; Stefan Grimme; Constantin G. Daniliuc; Gerald Kehr; Gerhard Erker
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 18567 - 18574
• a: 16.4396 ± 0.0003 Å
• b: 17.2702 ± 0.0003 Å
• c: 23.2971 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6614.4 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No