Information card for entry 4510036

Structure parameters

• Formula: C53 H52 N2 Ni O6 S2
• Calculated formula: C53 H52 N2 Ni O6 S2
• SMILES: [Ni]1234([O]=S(=O)(c5ccccc5[N]3=Cc3cccc(c3O1)C(C)(C)C)c1ccccc1)[O]=S(=O)(c1ccccc1)c1ccccc1[N]4=Cc1cccc(c1O2)C(C)(C)C.c1(ccccc1)C
• Title of publication: Ni(II) Phenoxyiminato Olefin Polymerization Catalysis: Striking Coordinative Modulation of Hyperbranched Polymer Microstructure and Stability by a Proximate Sulfonyl Group
• Authors of publication: Stephenson, Casey J.; McInnis, Jennifer P.; Chen, Changle; Weberski, Michael P.; Motta, Alessandro; Delferro, Massimiliano; Marks, Tobin J.
• Journal of publication: ACS Catalysis
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 999
• a: 16.4657 ± 0.0005 Å
• b: 18.901 ± 0.0006 Å
• c: 16.0566 ± 0.0005 Å
• α: 90°
• β: 112.481 ± 0.001°
• γ: 90°
• Cell volume: 4617.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No