Information card for entry 1546761

Structure parameters

• Formula: C25 H39 B N2
• Calculated formula: C25 H39 B N2
• SMILES: N1(C(C(CC1(C)C)(C)C)[BH2][n]1ccccc1)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: 15.5756 ± 0.001 Å
• b: 16.3913 ± 0.001 Å
• c: 18.0729 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4614.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No