Information card for entry 1556863

Structure parameters

• Formula: C45 H49 F5 N3 Ni
• Calculated formula: C45 H49 F5 N3 Ni
• SMILES: C1(=c2ccc([n]2[Ni](n2c1ccc2C12CC3CC(C1)CC(C2)C3)NC12CC3CC(CC(C1)C3)C2)C12CC3CC(C1)CC(C2)C3)c1c(F)c(F)c(F)c(F)c1F
• 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: 14.1294 ± 0.0009 Å
• b: 16.6197 ± 0.0008 Å
• c: 15.8282 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3716.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1623
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.18
• Weighted residual factors for all reflections included in the refinement: 0.2265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No