Information card for entry 1572387

Structure parameters

• Formula: C16 H17 Cl2 Fe N3
• Calculated formula: C16 H17 Cl2 Fe N3
• SMILES: [Fe]1(Cl)(Cl)[n]2c(N(CC)CC)ccc3c2c2[n]1cccc2cc3
• 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: 10.8158 ± 0.0002 Å
• b: 10.8158 ± 0.0002 Å
• c: 27.7228 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3243.06 ± 0.14 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No