Information card for entry 1544150

Structure parameters

• Formula: C48 H41 B2 Cl2 F20 O2 P
• Calculated formula: C48 H41 B2 Cl2 F20 O2 P
• SMILES: ClCCl.[P+](C1=[O][B](C(CCCc2ccccc2)[B](O1)(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)(C(C)(C)C)(C(C)(C)C)C(C)(C)C
• 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: 13.061 ± 0.002 Å
• b: 22.03 ± 0.004 Å
• c: 18.545 ± 0.004 Å
• α: 90°
• β: 91.787 ± 0.007°
• γ: 90°
• Cell volume: 5333.4 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0796
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No