Information card for entry 1556864

Structure parameters

• Formula: C40 H39 F5 N3 Ni
• Calculated formula: C40 H39 F5 N3 Ni
• SMILES: [Ni]1(n2c(C34CC5CC(C3)CC(C4)C5)ccc2C(c2c(F)c(F)c(F)c(F)c2F)c2n1c(cc2)C12CC3CC(C2)CC(C1)C3)[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: 17.7017 ± 0.0003 Å
• b: 15.1269 ± 0.0002 Å
• c: 13.141 ± 0.0002 Å
• α: 90°
• β: 109.571 ± 0.002°
• γ: 90°
• Cell volume: 3315.5 ± 0.1 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: 0.0558
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No