Information card for entry 4127557

Structure parameters

• Formula: C12 H10 B F9 N6 Ni
• Calculated formula: C12 H10 B F9 N6 Ni
• SMILES: [BH]12n3ccc[n]3[Ni](C(F)(F)F)(C(F)(F)F)([n]3cccn13)(C(F)(F)F)[n]1cccn21
• Title of publication: Connecting Organometallic Ni(III) and Ni(IV): Reactions of Carbon-Centered Radicals with High-Valent Organonickel Complexes.
• Authors of publication: Bour, James R.; Ferguson, Devin M.; McClain, Edward J.; Kampf, Jeff W.; Sanford, Melanie S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 22
• Pages of publication: 8914 - 8920
• a: 16.0863 ± 0.0011 Å
• b: 13.4144 ± 0.0003 Å
• c: 7.6365 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1647.87 ± 0.12 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No