Information card for entry 4078310

Structure parameters

• Common name: (CH3)FI-Ni
• Chemical name: [2-tert-butyl-6-((2,6-(3,5-dimethylphenyl)-phenylimino) methyl)phenolato]-Ni(II) methyl(trimethylphosphine)
• Formula: C43 H60 N Ni O P
• Calculated formula: C43 H60 N Ni O P
• SMILES: C[Ni]1([N](=Cc2c(O1)c(ccc2)C(C)(C)C)c1c(cccc1c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)[P](C)(C)C.CCCCCC
• 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: 11.7513 ± 0.0008 Å
• b: 12.4147 ± 0.0009 Å
• c: 14.6163 ± 0.001 Å
• α: 75.419 ± 0.005°
• β: 88.231 ± 0.005°
• γ: 68.923 ± 0.005°
• Cell volume: 1921.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No