Information card for entry 4516802

Structure parameters

• Chemical name: (CF3,SO2)FI-Ni2
• Formula: C50 H34 F12 N2 O4 S
• Calculated formula: C50 H34 F12 N2 O4 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C(C)(C)C)c1ccccc1/[NH+]=C/c1ccc2ccc(/C=N/c3c(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cccc3c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c(O)c2c1[O-]
• 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: 8.1727 ± 0.0003 Å
• b: 15.1478 ± 0.0005 Å
• c: 20.3994 ± 0.0007 Å
• α: 86.808 ± 0.002°
• β: 78.729 ± 0.002°
• γ: 74.828 ± 0.001°
• Cell volume: 2390.35 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.99 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: 0.1495
• Residual factor for significantly intense reflections: 0.0997
• Weighted residual factors for significantly intense reflections: 0.3008
• Weighted residual factors for all reflections included in the refinement: 0.3207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No