Information card for entry 1559207

Structure parameters

• Formula: C46 H40 Br2 N2 Ni
• Calculated formula: C46 H40 Br2 N2 Ni
• SMILES: [Ni]1(Br)(Br)[N](c2c(c3cc(cc(c3)C)C)cccc2c2cc(cc(c2)C)C)=C2C(=[N]1c1c(cccc1C)C)C1c3c(cccc3)C2c2ccccc12
• Title of publication: α-Diimine nickel complexes bearing axially bulky terphenyl and equatorially bulky dibenzobarrelene groups: synthesis, characterization and olefin polymerization studies
• Authors of publication: Wang, Xiaohua; Dong, Bo; Yang, Qi; Liu, Heng; Zhang, Chunyu; Zhang, Xuequan
• Journal of publication: Polymer Chemistry
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 42
• Pages of publication: 6783 - 6793
• a: 11.2778 ± 0.0004 Å
• b: 22.0014 ± 0.0007 Å
• c: 17.4636 ± 0.0005 Å
• α: 90°
• β: 99.651 ± 0.002°
• γ: 90°
• Cell volume: 4271.9 ± 0.2 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 5
• 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: 0.0674
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1924
• Weighted residual factors for all reflections included in the refinement: 0.207
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No