Information card for entry 1558168

Structure parameters

• Formula: C72 H52 Br2 F4 N2 Ni O
• Calculated formula: C72 H52 Br2 F4 N2 Ni O
• SMILES: Br[Ni]1(Br)[N](c2c3c(c(OC)c4c2C2c5c(C4c4c2cccc4)cccc5)C2c4c(C3c3c2cccc3)cccc4)=C(C(=[N]1c1c(C(c2ccc(F)cc2)c2ccc(F)cc2)cc(cc1C(c1ccc(F)cc1)c1ccc(F)cc1)C)C)C
• Title of publication: Comprehensive studies of the ligand electronic effect on unsymmetrical α-diimine nickel(ii) promoted ethylene (co)polymerizations
• Authors of publication: Hu, Xiaoqiang; Wang, Chaoqun; Jian, Zhongbao
• Journal of publication: Polymer Chemistry
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 24
• Pages of publication: 4005 - 4012
• a: 11.6968 ± 0.0008 Å
• b: 14.6139 ± 0.001 Å
• c: 20.2591 ± 0.0013 Å
• α: 93.384 ± 0.003°
• β: 95.778 ± 0.003°
• γ: 100.036 ± 0.003°
• Cell volume: 3382.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No