Information card for entry 1549668

Structure parameters

• Formula: C64 H48 Br2 N2 Ni
• Calculated formula: C64 H48 Br2 N2 Ni
• SMILES: Br[Ni]1(Br)[N](=C2C(=[N]1c1c(cc(cc1c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c3c2cccc3ccc1)c1c(cc(cc1c1ccccc1)C)C(c1ccccc1)c1ccccc1
• Title of publication: Synthesis of polyolefin elastomers from unsymmetrical α-diimine nickel catalyzed olefin polymerization
• Authors of publication: Fang, Jun; Sui, Xuelin; Li, Yougui; Chen, Changle
• Journal of publication: Polymer Chemistry
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 30
• Pages of publication: 4143
• a: 33.739 ± 0.003 Å
• b: 33.739 ± 0.003 Å
• c: 26.116 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 25746 ± 6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.1487
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No