Information card for entry 4088859

Structure parameters

• Formula: C14 H22 B N5 O4
• Calculated formula: C14 H22 B N5 O4
• SMILES: [BH2](=C1N(C=CN1C)C)N(N=C(C(=O)OC)C(=O)OC)C(C#N)(C)C
• Title of publication: Radical and Thermal Reactions of N-Heterocyclic Carbene Boranes with Diazo Compounds
• Authors of publication: Allen, Thomas H.; Geib, Steven J.; Curran, Dennis P.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 17
• Pages of publication: 2975
• a: 12.044 ± 0.0005 Å
• b: 9.0062 ± 0.0004 Å
• c: 16.9281 ± 0.0007 Å
• α: 90°
• β: 102.976 ± 0.0017°
• γ: 90°
• Cell volume: 1789.31 ± 0.13 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 2 K
• Number of distinct elements: 5
• 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: 0.0485
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1721
• Weighted residual factors for all reflections included in the refinement: 0.1762
• Goodness-of-fit parameter for all reflections included in the refinement: 2.305
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No