Information card for entry 1552816

Structure parameters

• Formula: C72 H76 F12 N4 O4 S6 Zn2
• Calculated formula: C72 H76 F12 N4 O4 S6 Zn2
• SMILES: C1(=CC(C(F)(F)F)=[N]([Zn]2(N1c1c(CC)cccc1CC)[O]=C(O[Zn]1([N](=C(C=C(C(F)(F)F)N1c1c(cccc1CC)CC)C(F)(F)F)c1c(cccc1CC)CC)[O]=C(O2)CCSC(=S)SCc1ccccc1)CCSC(=S)SCc1ccccc1)c1c(cccc1CC)CC)C(F)(F)F
• Title of publication: A Bifunctional β-Diiminate Zinc Catalyst with CO2/Epoxides Copolymerization and RAFT Polymerization Capacities for Versatile Block Copolymers Construction
• Authors of publication: Zhang, Yao-Yao; Yang, Guan-Wen; Wu, Guang-Peng
• Journal of publication: Macromolecules
• Year of publication: 2018
• Journal volume: 51
• Journal issue: 10
• Pages of publication: 3640
• a: 14.1209 ± 0.0016 Å
• b: 17.852 ± 0.002 Å
• c: 15.2027 ± 0.0015 Å
• α: 90°
• β: 107.823 ± 0.012°
• γ: 90°
• Cell volume: 3648.5 ± 0.7 ų
• Cell temperature: 159.9 K
• Ambient diffraction temperature: 159.9 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: 0.1007
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.2103
• Weighted residual factors for all reflections included in the refinement: 0.2224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No