Information card for entry 1550892

Structure parameters

• Formula: C42 H36 Br2 N2 Ni
• Calculated formula: C42 H36 Br2 N2 Ni
• SMILES: Br[Ni]1(Br)[N](=C(C)C(=[N]1c1ccccc1C(c1ccccc1)c1ccccc1)C)c1c(C(c2ccccc2)c2ccccc2)cccc1
• 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: 29.408 ± 0.002 Å
• b: 9.1919 ± 0.0006 Å
• c: 15.9885 ± 0.0011 Å
• α: 90°
• β: 121.592 ± 0.0012°
• γ: 90°
• Cell volume: 3681.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No