Information card for entry 1563133

Structure parameters

• Formula: C58 H53 Cl4 F4 Fe N3
• Calculated formula: C58 H53 Cl4 F4 Fe N3
• SMILES: [Fe]12(Cl)(Cl)[N](c3c(cc(cc3C)C(c3ccc(F)cc3)c3ccc(F)cc3)C)=C3c4[n]1c1C(=[N]2c2c(cc(C(c5ccc(F)cc5)c5ccc(F)cc5)cc2C)C)CCCCc1cc4CCCC3.ClCCl
• 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: 20.1017 ± 0.0005 Å
• b: 15.0497 ± 0.0003 Å
• c: 18.8974 ± 0.0005 Å
• α: 90°
• β: 117.144 ± 0.003°
• γ: 90°
• Cell volume: 5087.3 ± 0.3 ų
• Cell temperature: 169.99 ± 0.11 K
• Ambient diffraction temperature: 169.99 ± 0.11 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: 0.092
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.2087
• Weighted residual factors for all reflections included in the refinement: 0.2188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No