Information card for entry 1515187

Structure parameters

• Formula: C25.5 H17 B Cl F16 N O
• Calculated formula: C25.5 H17 B Cl F16 N O
• SMILES: ClCCl.Fc1c(c(F)c(F)c(F)c1F)[B]1(OC(C[C@H](C1)C1[C@H]([N+](=C(C=1)C)C)C)(C(F)(F)F)C(F)(F)F)c1c(F)c(F)c(F)c(F)c1F.Fc1c(c(F)c(F)c(F)c1F)[B]1(OC(C[C@@H](C1)C1[C@@H]([N+](=C(C=1)C)C)C)(C(F)(F)F)C(F)(F)F)c1c(F)c(F)c(F)c(F)c1F
• 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: 11.938 ± 0.0009 Å
• b: 15.0103 ± 0.0012 Å
• c: 16.2877 ± 0.0013 Å
• α: 108.689 ± 0.004°
• β: 100.946 ± 0.004°
• γ: 90.15 ± 0.004°
• Cell volume: 2708.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1814
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.2375
• Weighted residual factors for all reflections included in the refinement: 0.2899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No