Information card for entry 1556860

Structure parameters

• Formula: C45 H44 Cl F5 N4 Ni
• Calculated formula: C45 H44 Cl F5 N4 Ni
• SMILES: [Ni]1(Cl)([n]2c(=C(c3n1c(C14CC5CC(C1)CC(C5)C4)cc3)c1c(F)c(F)c(F)c(F)c1F)ccc2C12CC3CC(C1)CC(C2)C3)([n]1ccccc1)[n]1ccccc1
• 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: 19.2423 ± 0.0008 Å
• b: 10.9261 ± 0.0005 Å
• c: 21.5899 ± 0.001 Å
• α: 90°
• β: 106.046 ± 0.002°
• γ: 90°
• Cell volume: 4362.3 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No