Information card for entry 4124208

Structure parameters

• Formula: C7 H9 B N4
• Calculated formula: C7 H9 B N4
• SMILES: n1(c([BH](C#N)C#N)[n+](cc1)C)C
• Title of publication: Radical Reactions of N-Heterocyclic Carbene Boranes with Organic Nitriles: Cyanation of NHC-Boranes and Reductive Decyanation of Malononitriles.
• Authors of publication: Kawamoto, Takuji; Geib, Steven J.; Curran, Dennis P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 26
• Pages of publication: 8617 - 8622
• a: 8.5848 ± 0.0003 Å
• b: 9.3511 ± 0.0004 Å
• c: 10.8735 ± 0.0004 Å
• α: 90°
• β: 91.296 ± 0.002°
• γ: 90°
• Cell volume: 872.67 ± 0.06 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.579
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No