Information card for entry 4081086

Structure parameters

• Formula: C40 H36 Br2 N2 Ni
• Calculated formula: C40 H36 Br2 N2 Ni
• SMILES: c1c2c([N]3[Ni](Br)([N](c4c5ccccc5ccc4[C@H](c4ccccc4)C)=C(C=3C)C)Br)c(ccc2ccc1)[C@H](c1ccccc1)C.c1c2c([N]3[Ni](Br)([N](c4c5ccccc5ccc4[C@@H](c4ccccc4)C)=C(C=3C)C)Br)c(ccc2ccc1)[C@@H](c1ccccc1)C
• Title of publication: Chiral Naphthyl-α-diimine Nickel(II) Catalysts Bearingsec-Phenethyl Groups: Chain-Walking Polymerization of Ethylene at High Temperature and Stereoselective Polymerization of Methyl Methacrylate at Low Temperature
• Authors of publication: Yuan, Jianchao; Wang, Fuzhou; Xu, Weibing; Mei, Tongjian; Li, Jing; Yuan, Bingnian; Song, Fengying; Jia, Zong
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 14
• Pages of publication: 3960
• a: 10.565 ± 0.009 Å
• b: 20.713 ± 0.018 Å
• c: 16.133 ± 0.014 Å
• α: 90°
• β: 103.262 ± 0.009°
• γ: 90°
• Cell volume: 3436 ± 5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1011
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No