Information card for entry 4107665

Structure parameters

• Formula: C44 H63 Cl2 Gd N2 O4
• Calculated formula: C44 H63 Cl2 Gd N2 O4
• SMILES: c12[Gd]3([N](c4c(cccc4CC)CC)=Cc2cccc1C=[N]3c1c(cccc1CC)CC)([O]1CCCC1)(Cl)([O]1CCCC1)Cl.O1CCCC1.O1CCCC1
• Title of publication: Highlycis-1,4 Selective Polymerization of Dienes with Homogeneous Ziegler-Natta Catalysts Based on NCN-Pincer Rare Earth Metal Dichloride Precursors
• Authors of publication: Wei Gao; Dongmei Cui
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 4984 - 4991
• a: 16.5628 ± 0.0004 Å
• b: 16.5628 ± 0.0004 Å
• c: 16.0229 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4395.5 ± 0.2 ų
• Cell temperature: 187 ± 2 K
• Ambient diffraction temperature: 187 ± 2 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.0542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No