Information card for entry 4131159

Structure parameters

• Formula: C21 H18 B N6 Ni
• Calculated formula: C21 H18 B N6 Ni
• SMILES: [Ni]123([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)c1ccccc1c1ccccc31
• 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: 14.9798 ± 0.0002 Å
• b: 13.0128 ± 0.0002 Å
• c: 19.5957 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3819.77 ± 0.09 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No