Information card for entry 4514359

Structure parameters

• Formula: C94 H68 Br4 Cl4 N4 Ni2
• Calculated formula: C94 H68 Br4 Cl4 N4 Ni2
• SMILES: [Br]1[Ni]2([N](c3ccccc3c3cccc4ccccc34)=C(C(=[N]2c2ccccc2c2cccc3ccccc23)c2ccccc2)c2ccccc2)([Br][Ni]21([N](c1ccccc1c1cccc3ccccc13)=C(C(=[N]2c1ccccc1c1cccc2ccccc12)c1ccccc1)c1ccccc1)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: 11.4354 ± 0.0014 Å
• b: 18.923 ± 0.002 Å
• c: 18.566 ± 0.002 Å
• α: 90°
• β: 97.981 ± 0.002°
• γ: 90°
• Cell volume: 3978.6 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No