Information card for entry 1503028

Structure parameters

• Formula: C9 H19 B N2
• Calculated formula: C9 H19 B N2
• SMILES: n1(c([n+](cc1)C(C)C)[BH3-])C(C)C
• 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: 10.567 ± 0.005 Å
• b: 10.864 ± 0.004 Å
• c: 10.851 ± 0.009 Å
• α: 90°
• β: 117.492 ± 0.006°
• γ: 90°
• Cell volume: 1105 ± 1.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.1004
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No