Information card for entry 1563132

Structure parameters

• Formula: C57 H51 Cl2 F4 Fe N3
• Calculated formula: C57 H51 Cl2 F4 Fe N3
• SMILES: [Fe]12(Cl)(Cl)[N](=C3c4[n]2c2C(=[N]1c1c(cc(cc1C(c1ccc(F)cc1)c1ccc(F)cc1)C)C)CCCCc2cc4CCCC3)c1c(cc(cc1C)C)C(c1ccc(F)cc1)c1ccc(F)cc1
• 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: 14.6606 ± 0.0003 Å
• b: 14.6606 ± 0.0003 Å
• c: 22.0189 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4098.55 ± 0.15 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No