Information card for entry 4105080

Structure parameters

• Common name: Cp'Sc(CH2SiMe3)(thf)2
• Formula: C48 H48 B F20 O2 Sc Si2
• Calculated formula: C48 H48 B F20 O2 Sc Si2
• SMILES: [Sc]1234([O]5CCCC5)([O]5CCCC5)(C[Si](C)(C)C)[c]5([Si](C)(C)C)[c]1([c]2([c]3([c]45C)C)C)C.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Alternating and Random Copolymerization of Isoprene and Ethylene Catalyzed by Cationic Half-Sandwich Scandium Alkyls
• Authors of publication: Xiaofang Li; Masayoshi Nishiura; Lihong Hu; Kyouichi Mori; Zhaomin Hou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 13870 - 13882
• a: 12.472 ± 0.003 Å
• b: 13.767 ± 0.003 Å
• c: 16.813 ± 0.004 Å
• α: 93.771 ± 0.003°
• β: 107.989 ± 0.003°
• γ: 106.375 ± 0.003°
• Cell volume: 2597.1 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No