Information card for entry 4348244

Structure parameters

• Formula: C32 H35 Cl2 Fe N9 O8
• Calculated formula: C32 H35 Cl2 Fe N9 O8
• SMILES: [Fe]1234([N](C(Cc5[n]1cccc5)c1[n]2cccc1)(Cc1[n]3cccc1)Cc1[n]4cccc1)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[N]#CC.N#CC.N#CC
• Title of publication: Formation, Characterization, and Reactivity of a Nonheme Oxoiron(IV) Complex Derived from the Chiral Pentadentate Ligand asN4Py.
• Authors of publication: Lakk-Bogáth, Dóra; Csonka, Róbert; Speier, Gábor; Réglier, Marius; Simaan, A. Jalila; Naubron, Jean-Valère; Giorgi, Michel; Lázár, Károly; Kaizer, József
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 20
• Pages of publication: 10090 - 10093
• a: 12.9962 ± 0.0006 Å
• b: 23.5193 ± 0.0011 Å
• c: 17.3109 ± 0.0008 Å
• α: 90°
• β: 135.699 ± 0.0041°
• γ: 90°
• Cell volume: 3695.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1226
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.2055
• Weighted residual factors for all reflections included in the refinement: 0.2329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No