Information card for entry 1558039

Structure parameters

• Formula: C58 H38 F8 N2 O4
• Calculated formula: C58 H38 F8 N2 O4
• SMILES: Fc1c2c3c4Oc5c(c6cc(c(O)c(C=Nc7c(F)c(F)c(c8c9Oc%10c(c%11cc(c(O)c(C=Nc(c1F)c(F)c2F)c%11)C)cccc%10C(C)(C)c9ccc8)c(F)c7F)c6)C)cccc5C(c4ccc3)(C)C
• 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: 13.8753 ± 0.0008 Å
• b: 15.2122 ± 0.0008 Å
• c: 15.5548 ± 0.0008 Å
• α: 100.549 ± 0.005°
• β: 116.109 ± 0.006°
• γ: 96.443 ± 0.005°
• Cell volume: 2828.4 ± 0.3 ų
• Cell temperature: 179.99 ± 0.1 K
• Ambient diffraction temperature: 179.99 ± 0.1 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: 0.128
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.1959
• Weighted residual factors for all reflections included in the refinement: 0.214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No