Information card for entry 4115588

Structure parameters

• Formula: C17 H22 Fe N3 O4 S
• Calculated formula: C17 H22 Fe N3 O4 S
• SMILES: [Fe]12345Sc6c(C[N]73CC[N]4(CC[N]5(CC7)CC(=O)O2)CC(=O)O1)cccc6
• Title of publication: Phenylthiyl Radical Complexes of Gallium(III), Iron(III), and Cobalt(III) and Comparison with Their Phenoxyl Analogues
• Authors of publication: Shuji Kimura; Eckhard Bill; Eberhard Bothe; Thomas Weyhermüller; Karl Wieghardt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 6025 - 6039
• a: 7.3937 ± 0.0006 Å
• b: 13.8182 ± 0.0012 Å
• c: 17.329 ± 0.002 Å
• α: 90°
• β: 91.293 ± 0.012°
• γ: 90°
• Cell volume: 1770 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0294
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for all reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.0671
• Goodness-of-fit parameter for all reflections: 1.051
• Goodness-of-fit parameter for significantly intense reflections: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No