Information card for entry 1556861

Structure parameters

• Formula: C45 H50 F5 N3 Ni
• Calculated formula: C45 H50 F5 N3 Ni
• SMILES: [Ni]1([n]2c(C34CC5CC(CC(C3)C5)C4)ccc2=C(c2n1c(C13CC4CC(C3)CC(C1)C4)cc2)c1c(F)c(F)c(F)c(F)c1F)NC12CC3CC(C1)CC(C2)C3
• Title of publication: Synthesis, characterization and C‒H amination reactivity of nickel iminyl complexes
• Authors of publication: Dong, Yuyang; Lukens, James T.; Clarke, Ryan M.; Zheng, Shao-Liang; Lancaster, Kyle M.; Betley, Theodore A.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 1260 - 1268
• a: 12.0799 ± 0.0004 Å
• b: 14.6404 ± 0.0005 Å
• c: 24.1769 ± 0.001 Å
• α: 90°
• β: 91.408 ± 0.002°
• γ: 90°
• Cell volume: 4274.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0595
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No