Information card for entry 4087184

Structure parameters

• Formula: C39 H44 Br2 Cl2 N2 Ni
• Calculated formula: C39 H44 Br2 Cl2 N2 Ni
• SMILES: Br[Ni]1(Br)[N](=C2C(=[N]1c1c(cccc1C(C)C)C(C)C)c1c3c2ccc2c3c(cc1)CC2)c1c(cccc1C(C)C)C(C)C.ClCCl
• Title of publication: Insight into the Mechanism of Thermal Stability of α-Diimine Nickel Complex in Catalyzing Ethylene Polymerization
• Authors of publication: Zhu, Liang; Zang, Dandan; Wang, Yi; Guo, Yintian; Jiang, Baiyu; He, Feng; Fu, Zhisheng; Fan, Zhiqiang; Hickner, Michael A.; Liu, Zi-Kui; Chen, Long-Qing
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 6
• Pages of publication: 1196
• a: 11.4848 ± 0.0004 Å
• b: 14.0729 ± 0.0005 Å
• c: 23.3388 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3772.1 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No