Information card for entry 1550762

Structure parameters

• Formula: C45 H63 Cl2 Fe N3 O
• Calculated formula: C45 H61 Cl2 Fe N3 O
• SMILES: [Fe]12(Cl)(Cl)[n]3c4c(cc5c3C(=[N]2c2c(cccc2C(C)C)C(C)C)CCCCC5)CCCCCC4=[N]1c1c(cccc1C(C)C)C(C)C.O1CCCC1
• Title of publication: Enhancing thermostability of iron ethylene polymerization catalysts through N,N,N-chelation of doubly fused α,α′-bis(arylimino)-2,3:5,6-bis(hexamethylene)pyridines
• Authors of publication: Wang, Zheng; Zhang, Randi; Zhang, Wenjuan; Solan, Gregory; Liu, Qingbin; tongling, liang; Sun, Wen Hua
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2019
• a: 13.3638 ± 0.0003 Å
• b: 34.6037 ± 0.0006 Å
• c: 18.3685 ± 0.0004 Å
• α: 90°
• β: 102.6 ± 0.002°
• γ: 90°
• Cell volume: 8289.7 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.1373
• Residual factor for significantly intense reflections: 0.1006
• Weighted residual factors for significantly intense reflections: 0.2461
• Weighted residual factors for all reflections included in the refinement: 0.2641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No