Information card for entry 1550894

Structure parameters

• Formula: C50 H37 Br2 N2 Ni
• Calculated formula: C50 H37 Br2 N2 Ni
• SMILES: [Ni]1(Br)(Br)[N](=C2C(=[N]1c1ccccc1C(c1ccccc1)c1ccccc1)c1cccc3cccc2c13)c1ccccc1C(c1ccccc1)c1ccccc1
• Title of publication: Preparation and in situ chain-end-functionalization of branched ethylene oligomers by monosubstituted α-diimine nickel catalysts
• Authors of publication: Ma, Xin; Hu, Xiaoqiang; Zhang, Yixin; Mu, Hongliang; Cui, Lei; Jian, Zhongbao
• Journal of publication: Polymer Chemistry
• Year of publication: 2019
• Journal volume: 10
• Journal issue: 20
• Pages of publication: 2596
• a: 10.8539 ± 0.0006 Å
• b: 25.0242 ± 0.0015 Å
• c: 15.6817 ± 0.0009 Å
• α: 90°
• β: 100.3 ± 0.001°
• γ: 90°
• Cell volume: 4190.7 ± 0.4 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 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: 0.0748
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No