Information card for entry 7717311

Structure parameters

• Formula: C92 H94 Cl13 Fe4 N18
• Calculated formula: C92 H94 Cl13 Fe4 N18
• SMILES: [Fe]123([n]4c5C(=[N]1Nc1ccccc1)CCCc5ccc4)([n]1cccc4c1C(=[N]3Nc1ccccc1)CCC4)[N](Nc1ccccc1)=C1c3[n]2cccc3CCC1.[Fe](Cl)(Cl)(Cl)[Cl][Fe](Cl)(Cl)Cl.[Cl-].ClCCl.[Fe]123([n]4c5C(=[N]1Nc1ccccc1)CCCc5ccc4)([n]1cccc4c1C(=[N]3Nc1ccccc1)CCC4)[N](Nc1ccccc1)=C1c3[n]2cccc3CCC1.[Cl-].ClCCl
• Title of publication: Achieving isopropenyl-enriched polyisoprene: unraveling the role of bidentate <i>vs.</i> tridentate iron precatalysts through ligand framework design.
• Authors of publication: Sohail, Sunny; Ma, Yanping; Mahmood, Qaiser; Hu, Zexu; Wang, Yizhou; Liang, Tongling; Sun, Wen-Hua
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 48
• Pages of publication: 19325 - 19336
• a: 12.3257 ± 0.0003 Å
• b: 13.4312 ± 0.0003 Å
• c: 15.1114 ± 0.0003 Å
• α: 89.086 ± 0.002°
• β: 70.721 ± 0.002°
• γ: 85.196 ± 0.002°
• Cell volume: 2352.91 ± 0.1 ų
• Cell temperature: 170 ± 0.6 K
• Ambient diffraction temperature: 170 ± 0.6 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: 0.0725
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1864
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No