Information card for entry 4516800

Structure parameters

• Chemical name: (SO2)-FI2-OMe2
• Formula: C28 H25 N O5 S
• Calculated formula: C30 H31 N O6 S
• SMILES: S(=O)(=O)(c1c(/[NH+]=C/c2c([O-])c3c(O)c(ccc3cc2)C(OC)OC)cccc1)c1ccc(C(C)(C)C)cc1
• 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: 20.2492 ± 0.0005 Å
• b: 8.0522 ± 0.0002 Å
• c: 31.5344 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5141.7 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.04 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No