Information card for entry 4514360

Structure parameters

• Formula: C52 H44 Br2 Cl8 N2 Ni
• Calculated formula: C52 H44 Br2 Cl8 N2 Ni
• SMILES: C(Cl)Cl.ClCCl.[Ni]1([N](c2c(c3c4ccccc4ccc3)cc(cc2C)C)=C2C(=[N]1c1c(c3c4ccccc4ccc3)cc(cc1C)C)c1c3c2cccc3ccc1)(Br)Br.C(Cl)Cl.C(Cl)Cl
• Title of publication: Synthesis of Polyethylenes with Controlled Branching with α-Diimine Nickel Catalysts and Revisiting Formation of Long-Chain Branching
• Authors of publication: Pei, Lixia; Liu, Fengshou; Liao, Heng; Gao, Jie; Zhong, Liu; Gao, Haiyang; Wu, Qing
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 1104
• a: 24.752 ± 0.006 Å
• b: 10.97 ± 0.003 Å
• c: 22.093 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5999 ± 3 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No