Information card for entry 1546756

Structure parameters

• Formula: C20 H34 B N
• Calculated formula: C20 H34 B N
• SMILES: N1(C(C(CC1(C)C)(C)C)=[BH3])c1c(C(C)C)cccc1C(C)C
• Title of publication: Nucleophilic Addition and Substitution at Coordinatively Saturated Boron by Facile 1,2-Hydrogen Shuttling onto a Carbene Donor
• Authors of publication: Braunschweig, Holger; Auerhammer, Dominic; Arrowsmith, Merle; Dewhurst, Rian; JIMENEZ-HALLA, J. OSCAR C.; Kupfer, Thomas
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 9.4869 ± 0.0007 Å
• b: 16.4069 ± 0.0012 Å
• c: 12.2003 ± 0.0008 Å
• α: 90°
• β: 93.931 ± 0.002°
• γ: 90°
• Cell volume: 1894.5 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• 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: 0.0481
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No