Information card for entry 4505631

Structure parameters

• Formula: C48 H56 Br4 N4 Ni2
• Calculated formula: C48 H56 Br4 N4 Ni2
• SMILES: c1(c(cccc1C(C)C)C(C)C)[NH]1[C@@H](c2[n](cccc2)[Ni]21([Br][Ni]1([n]3c(cccc3)[C@@H]([NH]1c1c(cccc1C(C)C)C(C)C)c1ccccc1)([Br]2)Br)Br)c1ccccc1
• 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: 14.0495 ± 0.0019 Å
• b: 9.9391 ± 0.0014 Å
• c: 17.681 ± 0.002 Å
• α: 90°
• β: 110.777 ± 0.002°
• γ: 90°
• Cell volume: 2308.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0487
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No