Information card for entry 1554169

Structure parameters

• Formula: C48 H60 Br2 N2 Ni
• Calculated formula: C48 H60 Br2 N2 Ni
• SMILES: Br[Ni]1(Br)[N](=C2C(=[N]1c1c(C(C)C)cccc1C(C)C)[C@H]1c3c([C@@H]2c2ccc(cc12)C(C)(C)C)cc(cc3)C(C)(C)C)c1c(C(C)C)cccc1C(C)C.Br[Ni]1(Br)[N](=C2C(=[N]1c1c(C(C)C)cccc1C(C)C)[C@@H]1c3c([C@H]2c2ccc(cc12)C(C)(C)C)cc(cc3)C(C)(C)C)c1c(C(C)C)cccc1C(C)C
• Title of publication: Enhancing Thermal Stability and Living Fashion in α-Diimine‒Nickel-Catalyzed (Co)polymerization of Ethylene and Polar Monomer by Increasing the Steric Bulk of Ligand Backbone
• Authors of publication: Zhong, Liu; Li, Guiliang; Liang, Guodong; Gao, Haiyang; Wu, Qing
• Journal of publication: Macromolecules
• Year of publication: 2017
• Journal volume: 50
• Journal issue: 7
• Pages of publication: 2675
• a: 26.8702 ± 0.0005 Å
• b: 26.8702 ± 0.0005 Å
• c: 35.7526 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 22355.3 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No