Information card for entry 4107661

Structure parameters

• Formula: C39 H47 Cl2 N2 O2 Y
• Calculated formula: C39 H47 Cl2 N2 O2 Y
• SMILES: c12c3cccc1C=[N](c1c(cccc1C)C)[Y]2(Cl)(Cl)([N](=C3)c1c(cccc1C)C)([O]1CCCC1)[O]1CCCC1.c1(ccccc1)C
• 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: 16.1259 ± 0.0012 Å
• b: 15.8846 ± 0.0012 Å
• c: 15.5062 ± 0.0011 Å
• α: 90°
• β: 107.968 ± 0.001°
• γ: 90°
• Cell volume: 3778.2 ± 0.5 ų
• Cell temperature: 187 ± 2 K
• Ambient diffraction temperature: 187 ± 2 K
• Number of distinct elements: 6
• 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: 0.0875
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No