Information card for entry 4130797

Structure parameters

• Formula: C20 H26 F12 N6 Ni P2
• Calculated formula: C20 H26 F12 N6 Ni P2
• SMILES: [Ni]123([n]4c5cccc4C[N]2(Cc2[n]1c(ccc2)C[N]3(C5)C)C)([N]#CC)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Isolated Organometallic Nickel(III) and Nickel(IV) Complexes Relevant to Carbon-Carbon Bond Formation Reactions.
• Authors of publication: Schultz, Jason W.; Fuchigami, Kei; Zheng, Bo; Rath, Nigam P.; Mirica, Liviu M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 39
• Pages of publication: 12928 - 12934
• a: 9.2668 ± 0.0005 Å
• b: 16.5937 ± 0.001 Å
• c: 18.2485 ± 0.0011 Å
• α: 90°
• β: 92.739 ± 0.003°
• γ: 90°
• Cell volume: 2802.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0919
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1834
• Weighted residual factors for all reflections included in the refinement: 0.2007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No