Information card for entry 4505633

Structure parameters

• Formula: C38 H52 Br2 N4 Ni
• Calculated formula: C38 H52 Br2 N4 Ni
• SMILES: c1cccc2[n]1[Ni]1([NH](c3c(cccc3C(C)C)C(C)C)[C@H](C)c3cccc[n]13)(Br)([NH]([C@H]2C)c1c(cccc1C(C)C)C(C)C)Br
• Title of publication: Substituent Effects of Pyridine-amine Nickel Catalyst Precursors on Ethylene Polymerization
• Authors of publication: Zai, Shaobo; Gao, Haiyang; Huang, Zengfang; Hu, Haibin; Wu, Han; Wu, Qing
• Journal of publication: ACS Catalysis
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 433
• a: 11.7518 ± 0.0017 Å
• b: 10.9119 ± 0.0016 Å
• c: 18.5929 ± 0.0019 Å
• α: 90°
• β: 128.486 ± 0.006°
• γ: 90°
• Cell volume: 1866.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0699
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No