Information card for entry 1544154

Structure parameters

• Formula: C41 H37 B2 F20 P
• Calculated formula: C41 H37 B2 F20 P
• SMILES: [PH+](C(C)(C)C)(C(C)(C)C)C(C)(C)C.Fc1c(c(F)c(F)c(F)c1F)[B]123[C@@H](C[C@@H]([C@H]1c1c(F)c(F)c(F)c(F)c1F)C)[B]2(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)[H]3.[PH+](C(C)(C)C)(C(C)(C)C)C(C)(C)C.Fc1c(c(F)c(F)c(F)c1F)[B]123[C@H](C[C@H]([C@@H]1c1c(F)c(F)c(F)c(F)c1F)C)[B]2(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)[H]3
• Title of publication: Geminal bis-borane formation by borane Lewis acid induced cyclopropyl rearrangement and its frustrated Lewis pair reaction with carbon dioxide.
• Authors of publication: Liu, Yun-Lin; Kehr, Gerald; Daniliuc, Constantin G.; Erker, Gerhard
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 1097 - 1104
• a: 12.8848 ± 0.0007 Å
• b: 21.515 ± 0.001 Å
• c: 17.7497 ± 0.0008 Å
• α: 90°
• β: 109.796 ± 0.001°
• γ: 90°
• Cell volume: 4629.7 ± 0.4 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No