Information card for entry 1547333

Structure parameters

• Formula: C46 H36 Ni O4 P2 S
• Calculated formula: C46 H36 Ni O4 P2 S
• SMILES: [Ni]1(OS(=O)(=O)c2c([P]1(c1ccccc1c1occc1)c1ccccc1)cccc2)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Manipulation of Polymer Branching Density in Phosphine-Sulfonate Palladium and Nickel Catalyzed Ethylene Polymerization
• Authors of publication: Yang, Bangpei; Xiong, Shuoyan; Chen, Changle
• Journal of publication: Polym. Chem.
• Year of publication: 2017
• a: 10.2889 ± 0.0009 Å
• b: 20.9035 ± 0.0018 Å
• c: 18.3345 ± 0.0017 Å
• α: 90°
• β: 102.106 ± 0.002°
• γ: 90°
• Cell volume: 3855.6 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.07
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No