Information card for entry 4105074

Structure parameters

• Common name: (MeC5H4)Sc(CH2SiMe3)2(thf)
• Formula: C18 H37 O Sc Si2
• Calculated formula: C18 H37 O Sc Si2
• SMILES: [Sc]1234([O]5CCCC5)(C[Si](C)(C)C)(C[Si](C)(C)C)[c]5([cH]4[cH]3[cH]2[cH]15)C
• 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: 9.6699 ± 0.0008 Å
• b: 10.88 ± 0.0009 Å
• c: 21.3864 ± 0.0017 Å
• α: 90°
• β: 94.657 ± 0.001°
• γ: 90°
• Cell volume: 2242.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0488
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No