Information card for entry 1560322

Structure parameters

• Formula: C50 H55.5 Br2 N2 Ni O2
• Calculated formula: C50 H55.5 Br2 N2 Ni O2
• SMILES: Br[Ni]1(Br)[N](=C(C(=[N]1c1cccc2cccc(c12)c1ccc(OCCCCCCC)cc1)C)C)c1cccc2cccc(c12)c1ccc(OCCCCCCC)cc1
• Title of publication: Tunable branching and living character in ethylene polymerization using “polyethylene glycol sandwich” α-diimine nickel catalysts
• Authors of publication: Ma, Xin; Zhang, Yixin; Jian, Zhongbao
• Journal of publication: Polymer Chemistry
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 1236 - 1243
• a: 24.6463 ± 0.0016 Å
• b: 40.129 ± 0.003 Å
• c: 8.8579 ± 0.0005 Å
• α: 90°
• β: 97.615 ± 0.002°
• γ: 90°
• Cell volume: 8683.5 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1439
• Residual factor for significantly intense reflections: 0.0989
• Weighted residual factors for significantly intense reflections: 0.2707
• Weighted residual factors for all reflections included in the refinement: 0.2999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No