Information card for entry 7042851

Structure parameters

• Formula: C58 H53 Br2 N3 Ni O3
• Calculated formula: C58 H53 Br2 N3 Ni O3
• SMILES: Br[Ni]1(Br)[N](c2c(cccc2CC)CC)=C2C(=[N]1c1c(C(c3ccccc3)c3ccccc3)cc(N(=O)=O)cc1C(c1ccccc1)c1ccccc1)c1c3c2cccc3ccc1.O(CC)CC
• Title of publication: Advancing polyethylene properties by incorporating ‒NO2 moiety in 1,2-bis(arylimino)acenaphthylylnickel precatalysts: Synthesis, characterization and ethylene polymerization
• Authors of publication: Mahmood, Qaiser; Zemg, Yanning; Wang, Xinxin; Sun, Yang; Sun, Wen Hua
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 14.378 ± 0.003 Å
• b: 11.187 ± 0.002 Å
• c: 30.36 ± 0.006 Å
• α: 90°
• β: 94.51 ± 0.03°
• γ: 90°
• Cell volume: 4868.2 ± 1.7 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0618
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No