Information card for entry 1556862

Structure parameters

• Formula: C44 H45 F5 N3 Ni
• Calculated formula: C44 H45 F5 N3 Ni
• SMILES: [Ni]1([n]2c(=C(c3c(F)c(F)c(F)c(F)c3F)c3n1c(C14CC5CC(C4)CC(C1)C5)cc3)ccc2C12CC3CC(CC(C1)C3)C2)=Nc1c(cc(cc1C)C)C
• 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: 9.5949 ± 0.0007 Å
• b: 11.8426 ± 0.001 Å
• c: 18.3253 ± 0.0014 Å
• α: 92.953 ± 0.003°
• β: 104.293 ± 0.002°
• γ: 100.626 ± 0.002°
• Cell volume: 1972.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No