Information card for entry 7023188

Structure parameters

• Formula: C40 H46 Cl2 N6 Ni
• Calculated formula: C40 H46 Cl2 N6 Ni
• SMILES: [Ni](Cl)(Cl)(=C1N(C=CN1c1c(cc(cc1C)C)C)Cc1ccccc1NC)=C1N(C=CN1Cc1ccccc1NC)c1c(cc(cc1C)C)C
• Title of publication: Direct synthesis of cis-dihalido-bis(NHC) complex of nickel(II) and catalytic application in olefin addition polymerization: effect of halogen co-ligands and density functional theory study.
• Authors of publication: Zhang, Dao; Zhou, Sen; Li, Zhiming; Wang, Quanrui; Weng, Linhong
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 33
• Pages of publication: 12020 - 12030
• a: 21.256 ± 0.009 Å
• b: 8.957 ± 0.004 Å
• c: 19.814 ± 0.008 Å
• α: 90°
• β: 95.989 ± 0.006°
• γ: 90°
• Cell volume: 3752 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1009
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No