Information card for entry 4343252

Structure parameters

• Common name: tc32
• Formula: C29 H27 B2 F8 Fe N5 O S0
• Calculated formula: C29 H27 B2 F8 Fe N5 O
• SMILES: [B](F)(F)(F)[F-].c1cccc2C3(c4[n](cccc4)[Fe]45([n]12)([n]1ccccc1C(C)(c1cccc[n]41)c1[n]5c3ccc1)[OH2])C.[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: 20.93 ± 0.011 Å
• b: 12.259 ± 0.003 Å
• c: 12.759 ± 0.002 Å
• α: 90°
• β: 119.82 ± 0.02°
• γ: 90°
• Cell volume: 2840.2 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0297
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0723
• 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