Information card for entry 4078309

Structure parameters

• Common name: (CF3)FI-Ni
• Chemical name: [2-tert-butyl-6-((2,6-(3,5-bistrifluoromethyl-phenyl)phenylimino) methyl)phenolato]-Ni(II)-methyl-(trimethylphosphine)
• Formula: C37 H34 F12 N Ni O P
• Calculated formula: C37 H34 F12 N Ni O P
• SMILES: C[Ni]1(Oc2c(cccc2C=[N]1c1c(cccc1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(C)(C)C)[P](C)(C)C
• Title of publication: Suppression of β-Hydride Chain Transfer in Nickel(II)-Catalyzed Ethylene Polymerization via Weak Fluorocarbon Ligand‒Product Interactions
• Authors of publication: Weberski, Michael P.; Chen, Changle; Delferro, Massimiliano; Zuccaccia, Cristiano; Macchioni, Alceo; Marks, Tobin J.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 9
• Pages of publication: 3773
• a: 10.9329 ± 0.0004 Å
• b: 12.1376 ± 0.0004 Å
• c: 14.7338 ± 0.0005 Å
• α: 78.801 ± 0.002°
• β: 82.497 ± 0.002°
• γ: 69.455 ± 0.001°
• Cell volume: 1791.8 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No