Information card for entry 1563131

Structure parameters

• Formula: C85 H71 Cl2 F8 Fe N3
• Calculated formula: C85 H71 Cl2 F8 Fe N3
• SMILES: [Fe]12(Cl)(Cl)[n]3c4C(=[N]2c2c(cc(cc2C(c2ccc(F)cc2)c2ccc(F)cc2)C(c2ccc(F)cc2)c2ccc(F)cc2)C(C)C)CCCCc4cc2c3C(=[N]1c1c(C(c3ccc(F)cc3)c3ccc(F)cc3)cc(cc1C(C)C)C(c1ccc(F)cc1)c1ccc(F)cc1)CCCC2
• Title of publication: Doubly fused N,N,N-iron ethylene polymerization catalysts appended with fluoride substituents; probing catalytic performance via a combined experimental and MLR study
• Authors of publication: Zhang, Qiuyue; Yang, Wenhong; Wang, Zheng; Solan, Gregory A.; Liang, Tongling; Sun, Wen-Hua
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 4605 - 4618
• a: 36.1891 ± 0.0003 Å
• b: 13.7667 ± 0.0001 Å
• c: 33.3782 ± 0.0003 Å
• α: 90°
• β: 107.739 ± 0.001°
• γ: 90°
• Cell volume: 15838.5 ± 0.2 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0619
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No