Information card for entry 1557966

Structure parameters

• Formula: C50 H80 Cl2 N2 O2 Sc2 Si2
• Calculated formula: C50 H80 Cl2 N2 O2 Sc2 Si2
• SMILES: C1c2ccc(cc2[N](C)(C)[Sc]23451([c]1([c]2([c]3([c]4([c]51C)C)C)C)[Si](C)(C)C)([O]1CCCC1)Cl)c1ccc2c(c1)[N](C)(C)[Sc]1345(C2)([c]2([c]1([c]3([c]4([c]52C)C)C)C)[Si](C)(C)C)([O]1CCCC1)Cl
• Title of publication: Binuclear Scandium Initiators for the Syndiospecific Triblock Copolymerization of Styrene with ε-Caprolactone
• Authors of publication: Wang, Yang; Zhou, Chulu; Cheng, Jianhua
• Journal of publication: Macromolecules
• Year of publication: 2020
• a: 11.2926 ± 0.0014 Å
• b: 14.8104 ± 0.0018 Å
• c: 16.26 ± 0.002 Å
• α: 79.75 ± 0.003°
• β: 89.746 ± 0.002°
• γ: 77.906 ± 0.003°
• Cell volume: 2615.1 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.1509
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.1995
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No