Information card for entry 4088861

Structure parameters

• Formula: C11 H14 B Br N4 O
• Calculated formula: C11 H14 B Br N4 O
• SMILES: Brc1ccc(N=N([BH2]=C2N(C=CN2C)C)=O)cc1
• 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: 12.4966 ± 0.0003 Å
• b: 8.4594 ± 0.0002 Å
• c: 13.3671 ± 0.0003 Å
• α: 90°
• β: 110.504 ± 0.002°
• γ: 90°
• Cell volume: 1323.56 ± 0.06 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No