Information card for entry 4125068

Structure parameters

• Formula: C48 H48 B2 F20 N2 O2
• Calculated formula: C48 H48 B2 F20 N2 O2
• 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: 12.633 ± 0.0004 Å
• b: 22.0052 ± 0.0007 Å
• c: 17.6449 ± 0.0005 Å
• α: 90°
• β: 104.135 ± 0.001°
• γ: 90°
• Cell volume: 4756.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0556
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No