Information card for entry 4107663

Structure parameters

• Formula: C40 H55 Cl2 N2 O2 Y
• Calculated formula: C40 H55 Cl2 N2 O2 Y
• SMILES: [Y]12(Cl)(Cl)([N](=Cc3c2c(ccc3)C=[N]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)([O]1CCCC1)[O]1CCCC1
• 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: 19.9611 ± 0.0013 Å
• b: 16.7865 ± 0.0011 Å
• c: 23.8821 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8002.3 ± 0.9 ų
• Cell temperature: 187 ± 2 K
• Ambient diffraction temperature: 187 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1012
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.839
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No