Information card for entry 4065728

Structure parameters

• Formula: C82 H77 Al0 B Cl3 F20 Gd2 N4 O2
• Calculated formula: C82 H81 B Cl3 F20 Gd2 N4 O2
• 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]23([Cl][Gd]4([Cl]2)([Cl]3)([N](=C(C)C=C(C)N4c2c(cccc2CC)CC)c2c(cccc2CC)CC)[O]2CCCC2)(N1c1c(cccc1CC)CC)[O]1CCCC1
• 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: 13.5728 ± 0.0011 Å
• b: 19.1365 ± 0.0015 Å
• c: 32.79 ± 0.003 Å
• α: 90°
• β: 90.794 ± 0.002°
• γ: 90°
• Cell volume: 8515.9 ± 1.2 ų
• Cell temperature: 186.5 ± 0.2 K
• Ambient diffraction temperature: 186.5 ± 0.2 K
• Number of distinct elements: 9
• 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: 0.1227
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.1941
• Weighted residual factors for all reflections included in the refinement: 0.2224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No