Information card for entry 1515186

Structure parameters

• Formula: C27 H24 B F16 N O
• Calculated formula: C27 H24 B F16 N O
• SMILES: Fc1c(c(F)c(F)c(F)c1F)[B]1(OC(CC1C[NH+]1C(CCCC1(C)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: 11.1705 ± 0.0005 Å
• b: 16.0049 ± 0.0007 Å
• c: 15.9286 ± 0.0008 Å
• α: 90°
• β: 95.113 ± 0.002°
• γ: 90°
• Cell volume: 2836.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0724
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No