Information card for entry 1543268

Structure parameters

• Chemical name: [(o-Cy2PC6H4SO3)Ni(allyl)] (1c)
• Formula: C21 H31 Ni O3 P S
• Calculated formula: C21 H31 Ni O3 P S
• SMILES: [Ni]123([P](c4ccccc4S(=O)(=O)O1)(C1CCCCC1)C1CCCCC1)[CH2]=[CH]3C2
• Title of publication: Influence of ligand second coordination sphere effects on the olefin (co)polymerization properties of α-diimine Pd(ii) catalysts
• Authors of publication: Wang, Ruikun; Zhao, Minhui; Chen, Changle
• Journal of publication: Polym. Chem.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 23
• Pages of publication: 3933
• a: 9.5684 ± 0.0003 Å
• b: 16.352 ± 0.0005 Å
• c: 13.9609 ± 0.0004 Å
• α: 90°
• β: 95.255 ± 0.003°
• γ: 90°
• Cell volume: 2175.18 ± 0.11 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No