Information card for entry 4516799

Structure parameters

• Formula: C27 H34 N Ni O3 P S
• Calculated formula: C27 H34 N Ni O3 P S
• SMILES: [Ni]1(Oc2c(cccc2C=[N]1c1ccccc1S(=O)(=O)c1ccccc1)C(C)(C)C)([P](C)(C)C)C
• 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: 19.66 ± 0.0008 Å
• b: 12.3532 ± 0.0005 Å
• c: 21.83 ± 0.0009 Å
• α: 90°
• β: 97.852 ± 0.003°
• γ: 90°
• Cell volume: 5252 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No