Information card for entry 4517619

Structure parameters

• Formula: C90 H80 Br2 N4 Ni
• Calculated formula: C90 H80 Br2 N4 Ni
• SMILES: Br[Ni]12([N](c3c(cc(cc3C3c4ccccc4CCc4c3cccc4)C3c4c(CCc5c3cccc5)cccc4)CC)=C(c3[n]2cccc3)C)[N](c2c(cc(cc2CC)C2c3ccccc3CCc3c2cccc3)C2c3c(CCc4ccccc24)cccc3)=C(c2[n]1cccc2)C.[Br-]
• Title of publication: Sterically and Electronically Modified Aryliminopyridyl-Nickel Bromide Precatalysts for an Access to Branched Polyethylene with Vinyl/Vinylene End Groups
• Authors of publication: Zada, Muhammad; Vignesh, Arumugam; Guo, Liwei; Zhang, Randi; Zhang, Wenjuan; Ma, Yanping; Sun, Yang; Sun, Wen-Hua
• Journal of publication: ACS Omega
• Year of publication: 2020
• a: 11.41 ± 0.0004 Å
• b: 38.9819 ± 0.0012 Å
• c: 18.2057 ± 0.0007 Å
• α: 90°
• β: 97.329 ± 0.003°
• γ: 90°
• Cell volume: 8031.4 ± 0.5 ų
• Cell temperature: 170.01 ± 0.1 K
• Ambient diffraction temperature: 170.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.1336
• Residual factor for significantly intense reflections: 0.0859
• Weighted residual factors for significantly intense reflections: 0.1759
• Weighted residual factors for all reflections included in the refinement: 0.1933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No