Information card for entry 4105079

Structure parameters

• Common name: (CpC6H4NMeCCH2)Sc(CH2SiMe3)
• Formula: C48 H78 N2 Sc2 Si2
• Calculated formula: C48 H78 N2 Sc2 Si2
• SMILES: C([Sc]1234567[CH2]([N]1(C)c1c([c]82[c]5([c]6([c]7([c]38C)C)C)C)cccc1)[Sc]123567(C[Si](C)(C)C)[CH2]4[N]1(C)c1c(cccc1)[c]12[c]5([c]6([c]7([c]31C)C)C)C)[Si](C)(C)C.CCCCCC
• 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: 13.306 ± 0.002 Å
• b: 11.573 ± 0.002 Å
• c: 15.934 ± 0.003 Å
• α: 90°
• β: 95.471 ± 0.003°
• γ: 90°
• Cell volume: 2442.5 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No