Information card for entry 4343255

Structure parameters

• Common name: tc74
• Formula: C34 H27 F9 Fe N6 O6 S2
• Calculated formula: C34 H27 F9 Fe N6 O6 S2
• SMILES: c1cccc2C3(C)c4cccc[n]4[Fe]45([n]12)([n]1c3cc(cc1C(c1cccc[n]41)(C)c1cccc[n]51)C(F)(F)F)[N]#CC.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Water-Soluble Iron(IV)-Oxo Complexes Supported by Pentapyridine Ligands: Axial Ligand Effects on Hydrogen Atom and Oxygen Atom Transfer Reactivity.
• Authors of publication: Chantarojsiri, Teera; Sun, Yujie; Long, Jeffrey R.; Chang, Christopher J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 5879 - 5887
• a: 9.255 Å
• b: 16.415 ± 0.001 Å
• c: 23.048 ± 0.001 Å
• α: 90°
• β: 92.887 ± 0.001°
• γ: 90°
• Cell volume: 3497 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0382
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No