Information card for entry 4127556

Structure parameters

• Formula: C13 H10 B F8 N6 Ni
• Calculated formula: C13 H10 B F8 N6 Ni
• SMILES: [Ni]123([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)C(F)(F)C(F)(F)C(F)(F)C3(F)F
• 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: 18.20014 ± 0.0001 Å
• b: 10.42886 ± 0.00005 Å
• c: 18.97636 ± 0.00009 Å
• α: 90°
• β: 110.941 ± 0.0006°
• γ: 90°
• Cell volume: 3363.93 ± 0.03 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 6
• 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: 0.0301
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No