Information card for entry 4070686

Structure parameters

• Formula: C38 H55 N3 O P Sc Si2
• Calculated formula: C38 H55 N3 O P Sc Si2
• SMILES: [Sc]1([N](=P(N1c1ncccc1)(c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C)([O]1CCCC1)(C[Si](C)(C)C)C[Si](C)(C)C
• Title of publication: New Rare Earth Metal Bis(alkyl)s Bearing an Iminophosphonamido Ligand. Synthesis and Catalysis toward Highly 3,4-Selective Polymerization of Isoprene
• Authors of publication: Li, Shihui; Miao, Wei; Tang, Tao; Dong, Weimin; Zhang, Xuequan; Cui, Dongmei
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 4
• Pages of publication: 718
• a: 20.6088 ± 0.0004 Å
• b: 20.6088 ± 0.0004 Å
• c: 38.8061 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16481.8 ± 0.8 ų
• Cell temperature: 187 ± 2 K
• Ambient diffraction temperature: 187 ± 2 K
• Number of distinct elements: 7
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No