Information card for entry 1557965

Structure parameters

• Formula: C25 H41 Cl N O Sc Si
• Calculated formula: C25 H41 Cl N O Sc Si
• SMILES: C1c2ccccc2[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
• 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: 14.8573 ± 0.0013 Å
• b: 8.7978 ± 0.0007 Å
• c: 20.6966 ± 0.0018 Å
• α: 90°
• β: 101.128 ± 0.001°
• γ: 90°
• Cell volume: 2654.4 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No