Information card for entry 1564904

Structure parameters

• Formula: C64 H64 Br2 Cl4 N2 Ni
• Calculated formula: C64 H64 Br2 Cl4 N2 Ni
• SMILES: Br[Ni]1([N](=C2C(c3c4c2cccc4ccc3)=[N]1c1c(cc(cc1[C@H](c1ccccc1)c1ccc(cc1)C(C)(C)C)C)C)c1c(cc(cc1[C@H](c1ccccc1)c1ccc(cc1)C(C)(C)C)C)C)Br.C(Cl)Cl.C(Cl)Cl.Br[Ni]1([N](=C2C(c3c4c2cccc4ccc3)=[N]1c1c(cc(cc1[C@@H](c1ccccc1)c1ccc(cc1)C(C)(C)C)C)C)c1c(cc(cc1[C@@H](c1ccccc1)c1ccc(cc1)C(C)(C)C)C)C)Br.C(Cl)Cl.C(Cl)Cl
• Title of publication: Propylene homopolymerization and copolymerization with ethylene by acenaphthene-based α-diimine nickel complexes to access EPR-like elastomers
• Authors of publication: Wang, Beibei; Liu, Heng; Zhang, Chunyu; Tang, Tao; Zhang, Xuequan
• Journal of publication: Polymer Chemistry
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 43
• Pages of publication: 6307 - 6318
• a: 31.961 ± 0.002 Å
• b: 12.0016 ± 0.0008 Å
• c: 18.5133 ± 0.0013 Å
• α: 90°
• β: 125.042 ± 0.001°
• γ: 90°
• Cell volume: 5814.1 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No