Information card for entry 4125065

Structure parameters

• Formula: C29 H30 B F10 N
• Calculated formula: C29 H30 B F10 N
• SMILES: [NH+]1(CCC[B](C#CC(=C)C)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)C(CCCC1(C)C)(C)C
• Title of publication: Selective Oxidation of an Active Intramolecular Amine/Borane Frustrated Lewis Pair with Dioxygen.
• Authors of publication: Wang, Tongdao; Kehr, Gerald; Liu, Lei; Grimme, Stefan; Daniliuc, Constantin G.; Erker, Gerhard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 13
• Pages of publication: 4302 - 4305
• a: 9.3348 ± 0.0004 Å
• b: 18.8671 ± 0.0007 Å
• c: 15.8074 ± 0.0006 Å
• α: 90°
• β: 91.077 ± 0.001°
• γ: 90°
• Cell volume: 2783.52 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0438
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No