Information card for entry 4343253

Structure parameters

• Common name: tc27
• Formula: C30 H34 B2 F11 Fe N5 O5
• Calculated formula: C30 H34 B2 F11 Fe N5 O5
• SMILES: c1cccc2C3(C)c4cccc[n]4[Fe]45([n]12)([n]1c3cc(cc1C(c1cccc[n]41)(C)c1cccc[n]51)C(F)(F)F)[OH2].O.O.O.O.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• 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: 11.9538 ± 0.0012 Å
• b: 12.0106 ± 0.0012 Å
• c: 13.8708 ± 0.0014 Å
• α: 110.228 ± 0.002°
• β: 105.795 ± 0.002°
• γ: 104.259 ± 0.002°
• Cell volume: 1665.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No