Information card for entry 1548058

Structure parameters

• Formula: C48 H36 F2 Ni O3 P2 S
• Calculated formula: C48 H36 F2 Ni O3 P2 S
• SMILES: [Ni]1([P](c2c(S(=O)(=O)O1)cccc2)(c1c(cccc1)c1c(F)cccc1F)c1ccccc1)([P](c1ccccc1)(c1ccccc1)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: 11.0856 ± 0.0007 Å
• b: 12.1478 ± 0.0009 Å
• c: 17.3866 ± 0.001 Å
• α: 87.173 ± 0.005°
• β: 74.8 ± 0.005°
• γ: 62.917 ± 0.007°
• Cell volume: 2005 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No