Information card for entry 4127555

Structure parameters

• Formula: C22 H21 B F8 N6 Ni
• Calculated formula: C22 H21 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)CCCc1ccccc1
• 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: 10.18015 ± 0.00005 Å
• b: 18.14258 ± 0.00009 Å
• c: 13.248 ± 0.00006 Å
• α: 90°
• β: 96.6667 ± 0.0004°
• γ: 90°
• Cell volume: 2430.28 ± 0.02 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No