Information card for entry 1544151

Structure parameters

• Formula: C29 H8 B2 F20
• Calculated formula: C29 H8 B2 F20
• SMILES: Fc1c(c(F)c(F)c(F)c1F)B1[C@@H](C[C@H]([C@@H]1c1c(F)c(F)c(F)c(F)c1F)C)B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.Fc1c(c(F)c(F)c(F)c1F)B1[C@H](C[C@@H]([C@H]1c1c(F)c(F)c(F)c(F)c1F)C)B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• 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: 16.4031 ± 0.0016 Å
• b: 6.7783 ± 0.0006 Å
• c: 25.0981 ± 0.0019 Å
• α: 90°
• β: 98.45 ± 0.005°
• γ: 90°
• Cell volume: 2760.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1257
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No