Information card for entry 7055773

Structure parameters

• Formula: C40 H48 Br2 N4 Ni
• Calculated formula: C40 H48 Br2 N4 Ni
• SMILES: Br[Ni]12([n]3cccc4c3C(=[N]1c1c(C)cc(C)cc1C)C(CC4)(C)C)[n]1cccc3c1C(=[N]2c1c(C)cc(C)cc1C)C(CC3)(C)C.[Br-]
• Title of publication: Rigid geometry 8-arylimino-7,7-dimethyl-5,6-dihydroquinolyl nickel bromides: single-site active species towards ethylene polymerization
• Authors of publication: Huang, Chuanbing; Zhang, Youfu; Liang, Tongling; Zhao, Zhijuan; Hu, Xinquan; Sun, Wen-Hua
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 11
• Pages of publication: 9329
• a: 25.088 ± 0.004 Å
• b: 25.088 ± 0.004 Å
• c: 13.251 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8340 ± 3 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.213
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No