Information card for entry 1513295

Structure parameters

• Formula: C26.5 H32 Br2 Cl N2 Ni
• Calculated formula: C26.5 H32 Br2 Cl N2 Ni
• SMILES: [Ni]1(Br)(Br)[N](c2c(C)cccc2C)=C2C(=[N]1c1c(cccc1C)C)[C@@]1(C)CC[C@@H]2C1(C)C.ClCCl.[Ni]1(Br)(Br)[N](c2c(C)cccc2C)=C2C(=[N]1c1c(cccc1C)C)[C@]1(C)CC[C@H]2C1(C)C.ClCCl
• Title of publication: Thermostable α-Diimine Nickel(II) Catalyst for Ethylene Polymerization: Effects of the Substituted Backbone Structure on Catalytic Properties and Branching Structure of Polyethylene
• Authors of publication: Liu, Feng-Shou; Hu, Hai-Bin; Xu, Ying; Guo, Li-Hua; Zai, Shao-Bo; Song, Ke-Ming; Gao, Hai-Yang; Zhang, Ling; Zhu, Fang-Ming; Wu, Qing
• Journal of publication: Macromolecules
• Year of publication: 2009
• Journal volume: 42
• Journal issue: 20
• Pages of publication: 7789
• a: 18.845 ± 0.004 Å
• b: 16.514 ± 0.003 Å
• c: 19.589 ± 0.004 Å
• α: 90°
• β: 116.181 ± 0.003°
• γ: 90°
• Cell volume: 5470.8 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1037
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No