Information card for entry 4131158

Structure parameters

• Formula: C13 H13 B F6 N7 Ni
• Calculated formula: C13 H13 B F6 N7 Ni
• SMILES: [Ni]12([n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1)([N]#CC)(C(F)(F)F)C(F)(F)F
• Title of publication: Carbon-Carbon Bond-Forming Reductive Elimination from Isolated Nickel(III) Complexes.
• Authors of publication: Bour, James R.; Camasso, Nicole M.; Meucci, Elizabeth A.; Kampf, Jeff W.; Canty, Allan J.; Sanford, Melanie S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 49
• Pages of publication: 16105 - 16111
• a: 17.0516 ± 0.0012 Å
• b: 7.5368 ± 0.0001 Å
• c: 13.2536 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1703.28 ± 0.12 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No