Information card for entry 4065727

Structure parameters

• Formula: C106 H108 Al0 B Cl5 F20 Gd3 N6
• Calculated formula: C106 H108 B Cl5 F20 Gd3 N6
• SMILES: [B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.CC1=CC(C)=[N](c2c(cccc2CC)CC)[Gd]234([Cl][Gd]567(N(C(=CC(=[N]7c7c(cccc7CC)CC)C)C)c7c(cccc7CC)CC)[Cl][Gd]7([Cl]2)([Cl]35)([Cl]46)[N](=C(C)C=C(C)N7c2c(cccc2CC)CC)c2c(cccc2CC)CC)N1c1c(cccc1CC)CC.c1(ccccc1)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: 14.875 ± 0.004 Å
• b: 15.109 ± 0.004 Å
• c: 24.265 ± 0.007 Å
• α: 90.985 ± 0.005°
• β: 98.54 ± 0.004°
• γ: 92.317 ± 0.005°
• Cell volume: 5387 ± 3 ų
• Cell temperature: 186.5 ± 0.2 K
• Ambient diffraction temperature: 186.5 ± 0.2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2761
• Residual factor for significantly intense reflections: 0.1425
• Weighted residual factors for significantly intense reflections: 0.2662
• Weighted residual factors for all reflections included in the refinement: 0.3219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No