Information card for entry 4129757

Structure parameters

• Formula: C84.5 H74 B F24 N Na Ni O5 P
• Calculated formula: C84.5 H74 B F24 N Na Ni O5 P
• SMILES: [B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.c12c3cccc1C=[N](c1c(cccc1C(C)C)C(C)C)[Ni]([O]2[Na]124[O]3CC[O]1CC[O]2CC[O]4C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.C(CCC)C
• Title of publication: Fine-Tuning Nickel Phenoxyimine Olefin Polymerization Catalysts: Performance Boosting by Alkali Cations.
• Authors of publication: Cai, Zhongzheng; Xiao, Dawei; Do, Loi H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 49
• Pages of publication: 15501 - 15510
• a: 12.161 ± 0.004 Å
• b: 18.24 ± 0.006 Å
• c: 18.943 ± 0.006 Å
• α: 85.263 ± 0.004°
• β: 80.079 ± 0.004°
• γ: 86.325 ± 0.004°
• Cell volume: 4120 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0905
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1796
• Weighted residual factors for all reflections included in the refinement: 0.1924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No