Information card for entry 1558041

Structure parameters

• Formula: C58 H36 Cl2 F8 N2 O4 Ti
• Calculated formula: C58 H36 Cl2 F8 N2 O4 Ti
• SMILES: [Ti]123(Cl)(Cl)Oc4c(C)cc5cc4C=[N]3c3c(F)c(F)c(c4cccc6C(c7cccc(c8cc(c(O1)c(C=[N]2c1c(F)c(F)c(c2cccc9C(c%10cccc5c%10Oc29)(C)C)c(F)c1F)c8)C)c7Oc46)(C)C)c(F)c3F
• Title of publication: Stereoselectivity Inversion: Isospecific Propylene Polymerization Catalyzed by Rigid Cyclic Bis(phenoxyaldimine) Titanium Complexes
• Authors of publication: Zhao, Xiangxiang; Chen, Zhongtao; Li, Hao; Ma, Yuguo
• Journal of publication: Macromolecules
• Year of publication: 2020
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 3806 - 3813
• a: 20.1165 ± 0.0002 Å
• b: 14.3784 ± 0.0002 Å
• c: 22.1071 ± 0.0003 Å
• α: 90°
• β: 90.242 ± 0.001°
• γ: 90°
• Cell volume: 6394.27 ± 0.14 ų
• Cell temperature: 179.99 ± 0.1 K
• Ambient diffraction temperature: 179.99 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No