Information card for entry 1503029

Structure parameters

• Formula: C15 H27 B N2
• Calculated formula: C15 H27 B N2
• SMILES: c1(n(cc[n+]1C1CCCCC1)C1CCCCC1)[BH3-]
• Title of publication: Estimated rate constants for hydrogen abstraction from N-heterocyclic carbene-borane complexes by an alkyl radical.
• Authors of publication: Solovyev, Andrey; Ueng, Shau-Hua; Monot, Julien; Fensterbank, Louis; Malacria, Max; Lacôte, Emmanuel; Curran, Dennis P.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 13
• Pages of publication: 2998 - 3001
• a: 12.0628 ± 0.0017 Å
• b: 11.1517 ± 0.0009 Å
• c: 12.1983 ± 0.0016 Å
• α: 90°
• β: 109.424 ± 0.009°
• γ: 90°
• Cell volume: 1547.5 ± 0.3 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1381
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections: 0.1681
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No