Information card for entry 1544155

Structure parameters

• Formula: C44 H39 B2 Cl4 F20 O2 P
• Calculated formula: C44 H39 B2 Cl4 F20 O2 P
• SMILES: ClCCl.ClCCl.[P+](C1=[O][B@]2([C@H](C[C@@H]([C@H]2c2c(F)c(F)c(F)c(F)c2F)C)[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)(C(C)(C)C)(C(C)(C)C)C(C)(C)C.ClCCl.ClCCl.[P+](C1=[O][B@@]2([C@@H](C[C@H]([C@@H]2c2c(F)c(F)c(F)c(F)c2F)C)[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)(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: 12.8388 ± 0.0005 Å
• b: 20.0253 ± 0.0006 Å
• c: 18.7529 ± 0.0006 Å
• α: 90°
• β: 97.393 ± 0.001°
• γ: 90°
• Cell volume: 4781.3 ± 0.3 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: 0.0572
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No