Information card for entry 1512022

Structure parameters

• Formula: C32 H50 N3 O2 Sc Si2
• Calculated formula: C32 H50 N3 O2 Sc Si2
• SMILES: [Sc]12([N]3[C@@H](COC=3c3ccccc3N1c1ccccc1C1=[N]2[C@@H](CO1)C(C)C)C(C)C)(C[Si](C)(C)C)C[Si](C)(C)C
• Title of publication: Quasi-Living trans-1,4-Polymerization of Isoprene by Cationic Rare Earth Metal Alkyl Species Bearing a Chiral (S,S)-Bis(oxazolinylphenyl)amido Ligand
• Authors of publication: Liu, Hui; He, Jianyun; Liu, Zhanxiong; Lin, Zhengguo; Du, Gaixia; Zhang, Shaowen; Li, Xiaofang
• Journal of publication: Macromolecules
• Year of publication: 2013
• Journal volume: 46
• Journal issue: 9
• Pages of publication: 3257
• a: 11.0086 ± 0.0013 Å
• b: 16.54 ± 0.002 Å
• c: 19.816 ± 0.002 Å
• α: 90°
• β: 101.808 ± 0.002°
• γ: 90°
• Cell volume: 3531.8 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No