Information card for entry 1559208

Structure parameters

• Formula: C44 H24 Br2 F12 N2 Ni
• Calculated formula: C44 H24 Br2 F12 N2 Ni
• SMILES: [Ni]1([N](=C2C(=[N]1c1ccccc1)C1c3ccccc3C2c2ccccc12)c1c(cccc1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(Br)Br
• 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: 14.785 ± 0.002 Å
• b: 18.646 ± 0.003 Å
• c: 17.519 ± 0.002 Å
• α: 90°
• β: 107.516 ± 0.003°
• γ: 90°
• Cell volume: 4605.7 ± 1.1 ų
• Cell temperature: 192 ± 2 K
• Ambient diffraction temperature: 192 ± 2 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: 0.1138
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1956
• Weighted residual factors for all reflections included in the refinement: 0.2168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No