Information card for entry 4516801

Structure parameters

• Chemical name: FI2-CF3SO2-Ni2
• Formula: C60 H60.6667 F12 N2 Ni2 O4 P2 S
• Calculated formula: C60 H60.3333 F12 N2 Ni2 O4 P2 S
• SMILES: [Ni]1(Oc2c3c4O[Ni]([P](C)(C)C)([N](=Cc4ccc3ccc2C=[N]1c1c(cccc1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1S(=O)(=O)c1ccc(cc1)C(C)(C)C)C)([P](C)(C)C)C.CCCCCC
• Title of publication: Ligand-Unsymmetrical Phenoxyiminato Dinickel Catalyst for High Molecular Weight Long-Chain Branched Polyethylenes
• Authors of publication: Shu, Dongxu; Mouat, Aidan R.; Stephenson, Casey J.; Invergo, Anna M.; Delferro, Massimiliano; Marks, Tobin J.
• Journal of publication: ACS Macro Letters
• Year of publication: 2015
• Journal volume: 4
• Journal issue: 11
• Pages of publication: 1297
• a: 14.3837 ± 0.0007 Å
• b: 20.8951 ± 0.0009 Å
• c: 34.7537 ± 0.0016 Å
• α: 93.299 ± 0.002°
• β: 100.959 ± 0.003°
• γ: 99.89 ± 0.002°
• Cell volume: 10058.3 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1336
• Residual factor for significantly intense reflections: 0.1077
• Weighted residual factors for significantly intense reflections: 0.3238
• Weighted residual factors for all reflections included in the refinement: 0.3486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.337
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No