Information card for entry 1546759

Structure parameters

• Formula: C40 H63 B Li N O3
• Calculated formula: C40 H63 B Li N O3
• SMILES: N1(C(C(CC1(C)C)(C)C)[BH2]C#Cc1ccccc1)c1c(C(C)C)cccc1C(C)C.[Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• 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: 17.9286 ± 0.0009 Å
• b: 17.5371 ± 0.0009 Å
• c: 24.5618 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7722.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0818
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No