Information card for entry 4065725

Structure parameters

• Formula: C25 H41 B2 N2 O Y
• Calculated formula: C25 H41 B2 N2 O Y
• SMILES: CC1=CC(C)=[N](c2c(cccc2C)C)[Y]2345([H][BH]([H]5)[H]2)([H][BH]([H]3)[H]4)(N1c1c(cccc1C)C)([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: 12.6209 ± 0.0006 Å
• b: 16.4405 ± 0.0008 Å
• c: 13.805 ± 0.0006 Å
• α: 90°
• β: 109.947 ± 0.001°
• γ: 90°
• Cell volume: 2692.6 ± 0.2 ų
• Cell temperature: 186.5 ± 0.2 K
• Ambient diffraction temperature: 186.5 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No