Information card for entry 7714595

Structure parameters

• Formula: C38 H44 Cl5 Fe2 N4
• Calculated formula: C38 H44 Cl5 Fe2 N4
• SMILES: [Fe]12(Cl)([n]3cccc4c3C(=[N]1c1c(cccc1C)C)CCCCC4)[n]1cccc3c1C(=[N]2c1c(cccc1C)C)CCCCC3.[Fe](Cl)(Cl)(Cl)[Cl-]
• Title of publication: Enhancing isoprene polymerization with high activity and adjustable monomer enchainment using cyclooctyl-fused iminopyridine iron precatalysts.
• Authors of publication: Yousuf, Nighat; Ma, Yanping; Mahmood, Qaiser; Zhang, Wenjuan; Wang, Yizhou; Saeed, Hassan; Sun, Wen-Hua
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 753 - 764
• a: 9.9529 ± 0.0003 Å
• b: 13.3706 ± 0.0004 Å
• c: 15.0002 ± 0.0003 Å
• α: 86.305 ± 0.002°
• β: 79.243 ± 0.002°
• γ: 89.108 ± 0.002°
• Cell volume: 1957 ± 0.09 ų
• Cell temperature: 169.98 ± 0.1 K
• Ambient diffraction temperature: 169.98 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No