Information card for entry 4088860

Structure parameters

• Formula: C11 H17 B N4 O4
• Calculated formula: C11 H17 B N4 O4
• SMILES: [BH2](=C1N(C=CN1C)C)NN=C1C(=O)OC(OC1=O)(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: 7.8797 ± 0.0003 Å
• b: 8.5109 ± 0.0004 Å
• c: 10.1918 ± 0.0004 Å
• α: 90.0104 ± 0.0018°
• β: 96.5593 ± 0.0017°
• γ: 91.4265 ± 0.0019°
• Cell volume: 678.81 ± 0.05 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.472
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No