Information card for entry 1515189

Structure parameters

• Formula: C29 H22 B F16 N2 O
• Calculated formula: C29 H22 B F16 N2 O
• SMILES: [B]1(OC(CC(C1)c1n(cc[n+]1C(C)(C)C)C(C)(C)C)(C(F)(F)F)C(F)(F)F)(c1c(F)c(F)c(F)c(F)c1F)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: 10.7955 ± 0.0004 Å
• b: 17.5647 ± 0.0006 Å
• c: 20.0048 ± 0.0007 Å
• α: 67.706 ± 0.001°
• β: 77.881 ± 0.001°
• γ: 89.561 ± 0.001°
• Cell volume: 3420.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1217
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.2303
• Weighted residual factors for all reflections included in the refinement: 0.2489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No