Information card for entry 1515190

Structure parameters

• Formula: C43.99 H27.98 B Cl1.98 F16 O P
• Calculated formula: C43.989 H27.978 B Cl1.978 F16 O P
• SMILES: [P+]([C@H]([C@@H]1CC(O[B](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)C1)(C(F)(F)F)C(F)(F)F)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl.[P+]([C@@H]([C@H]1CC(O[B](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)C1)(C(F)(F)F)C(F)(F)F)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl
• Title of publication: Frustrated Lewis pair olefin addition reactions: P-, N-, C- and H-based nucleophilic additions to an olefin-tethered borane
• Authors of publication: Zhao, Xiaoxi; Stephan, Douglas W.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 2123
• a: 17.2019 ± 0.0006 Å
• b: 14.7018 ± 0.0006 Å
• c: 16.5689 ± 0.0006 Å
• α: 90°
• β: 96.135 ± 0.001°
• γ: 90°
• Cell volume: 4166.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0633
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No