Information card for entry 1548060

Structure parameters

• Formula: C54 H50 Ni O5 P2 S
• Calculated formula: C54 H50 Ni O5 P2 S
• SMILES: [Ni]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2c(S(=O)(=O)O1)cccc2)(c1c(cccc1)c1c(OC(C)C)cccc1OC(C)C)c1ccccc1)c1ccccc1
• Title of publication: Phosphine-sulfonate-based Nickel Catalysts: Ethylene Polymerization and Copolymerization with Polar-functionalized Norbornenes
• Authors of publication: Song, Guangzhi; Pang, Wen-Min; Li, Weimin; Chen, Min; Chen, Changle
• Journal of publication: Polymer Chemistry
• Year of publication: 2017
• a: 20.5636 ± 0.0016 Å
• b: 12.4414 ± 0.0007 Å
• c: 20.1995 ± 0.0014 Å
• α: 90°
• β: 113.317 ± 0.003°
• γ: 90°
• Cell volume: 4745.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1367
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No