Information card for entry 4516695

Structure parameters

• Formula: C62 H81 O5 Si Y
• Calculated formula: C62 H81 O5 Si Y
• SMILES: [Y]123(Oc4c(cc(cc4c4ccccc4)C(C)(C)C)c4c([O]1CCCC[O]2c1c(cccc1)c1c(O3)c(cc(c1)C(C)(C)C)c1ccccc1)cccc4)([O]1CCCC1)C[Si](C)(C)C.CCCCCC
• Title of publication: Highly Isotactic and High-Molecular-Weight Poly(2-vinylpyridine) by Coordination Polymerization with Yttrium Bis(phenolate) Ether Catalysts
• Authors of publication: Xu, Tie-Qi; Yang, Guan-Wen; Lu, Xiao-Bing
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 4907
• a: 12.0346 ± 0.0004 Å
• b: 14.3451 ± 0.0005 Å
• c: 16.9307 ± 0.0005 Å
• α: 101.182 ± 0.002°
• β: 90.368 ± 0.002°
• γ: 96 ± 0.002°
• Cell volume: 2850.61 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1697
• Weighted residual factors for all reflections included in the refinement: 0.1914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No