Information card for entry 4116577

Structure parameters

• Common name: [Fe(OTf)(TC-5,5)] (2)
• Formula: C25 H30 F3 Fe N4 O3 S
• Calculated formula: C25 H30 F3 Fe N4 O3 S
• SMILES: FC(F)(F)S(=O)(=O)O[Fe]123[N]4=C5C=CC=CC=C5N1CCCCC[N]2=C1C=CC=CC=C1N3CCCCC4
• Title of publication: NO Disproportionation Reactivity of Fe Tropocoronand Complexes
• Authors of publication: Katherine J. Franz; Stephen J. Lippard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 10504 - 10512
• a: 15.4688 ± 0.0002 Å
• b: 9.4959 ± 0.0002 Å
• c: 18.5944 ± 0.0002 Å
• α: 90°
• β: 113.551 ± 0.001°
• γ: 90°
• Cell volume: 2503.83 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.097
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No