Information card for entry 1572386

Structure parameters

• Formula: C38 H28 Cl2 Fe N4 O4
• Calculated formula: C38 H28 Cl2 Fe N4 O4
• SMILES: [Fe]12(Cl)(Cl)([n]3c4c5[n]1cccc5ccc4ccc3Oc1ccc(OC)cc1)[n]1c3c4[n]2cccc4ccc3ccc1Oc1ccc(OC)cc1
• Title of publication: Catalytic polymerization of isoprene using an ultrahigh active iron(ii) complex with an ortho-modified 1,10-phenanthroline ligand, access to a thermal plastic rubber
• Authors of publication: Ge, Jiajia; Chen, Binghui; Gong, Dirong
• Journal of publication: Polymer Chemistry
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 37
• Pages of publication: 3751 - 3762
• a: 15.4848 ± 0.0008 Å
• b: 14.4991 ± 0.0007 Å
• c: 16.3713 ± 0.0008 Å
• α: 90°
• β: 118.22°
• γ: 90°
• Cell volume: 3238.7 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No