Information card for entry 4065726

Structure parameters

• Formula: C87 H129 Al2 Cl6 N6 O0 Y3
• Calculated formula: C87 H129 Al2 Cl6 N6 Y3
• SMILES: [Al](CC(C)C)(CC(C)C)(CC(C)C)[Cl][Al](CC(C)C)(CC(C)C)CC(C)C.CC1=CC(C)=[N](c2c(cccc2C)C)[Y]234([Cl][Y]567([Cl][Y]8([Cl]2)([Cl]35)([Cl]46)[N](=C(C)C=C(C)N8c2c(cccc2C)C)c2c(cccc2C)C)[N](=C(C)C=C(C)N7c2c(cccc2C)C)c2c(cccc2C)C)N1c1c(cccc1C)C
• Title of publication: β-Diketiminato Rare-Earth Metal Complexes. Structures, Catalysis, and Active Species for Highlycis-1,4-Selective Polymerization of Isoprene
• Authors of publication: Li, Danfeng; Li, Shihui; Cui, Dongmei; Zhang, Xuequan
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 9
• Pages of publication: 2186
• a: 13.5041 ± 0.001 Å
• b: 26.7484 ± 0.0019 Å
• c: 13.9587 ± 0.001 Å
• α: 90°
• β: 94.773 ± 0.002°
• γ: 90°
• Cell volume: 5024.6 ± 0.6 ų
• Cell temperature: 186.5 ± 0.2 K
• Ambient diffraction temperature: 186.5 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2167
• Residual factor for significantly intense reflections: 0.1255
• Weighted residual factors for significantly intense reflections: 0.2982
• Weighted residual factors for all reflections included in the refinement: 0.3644
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No