Information card for entry 7706026

Structure parameters

• Common name: [Fe(Py5OH)DMF]PF6
• Formula: C33 H35 Cl2 Fe N7 O12
• Calculated formula: C33 H35 Cl2 Fe N7 O12
• SMILES: [Fe]1234([O]=CN(C)C)[n]5ccccc5C(O)(c5[n]3c(C(O)(c3[n]1cccc3)c1[n]4cccc1)ccc5)c1[n]2cccc1.Cl(=O)(=O)(=O)[O-].O=CN(C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Electronic and geometric structure effects on one-electron oxidation of first-row transition metals in the same ligand framework.
• Authors of publication: Boniolo, Manuel; Chernev, Petko; Cheah, Mun Hon; Heizmann, Philipp A.; Huang, Ping; Shylin, Sergii I.; Salhi, Nessima; Hossain, Md Kamal; Gupta, Arvind K.; Messinger, Johannes; Thapper, Anders; Lundberg, Marcus
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 2
• Pages of publication: 660 - 674
• a: 37.274 ± 0.01 Å
• b: 10.132 ± 0.003 Å
• c: 25.879 ± 0.007 Å
• α: 90°
• β: 132.825 ± 0.007°
• γ: 90°
• Cell volume: 7168 ± 4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.103
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.211
• Weighted residual factors for all reflections included in the refinement: 0.2392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No