Information card for entry 1549669

Structure parameters

• Formula: C67 H54 Br2 Cl2 N2 Ni
• Calculated formula: C67 H54 Br2 Cl2 N2 Ni
• SMILES: Br[Ni]1([N](=C2C(=[N]1c1c(C(c3ccccc3)c3ccccc3)cc(cc1c1ccc(cc1)C)C)c1c3c2cccc3ccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)c1ccc(cc1)C)Br.ClCCl
• 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: 17.9769 ± 0.0015 Å
• b: 12.1378 ± 0.0011 Å
• c: 29.0552 ± 0.0018 Å
• α: 90°
• β: 116.588 ± 0.004°
• γ: 90°
• Cell volume: 5669.4 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1038
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No