Information card for entry 4115586

Structure parameters

• Formula: C25 H40 Fe N3 O6
• Calculated formula: C25 H40 Fe N3 O6
• SMILES: [Fe]12345Oc6c(C[N]71CC[N]2(CC[N]3(CC7)CC(=O)O5)CC(=O)O4)cc(cc6C(C)(C)C)C(C)(C)C.O
• 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: 12.468 ± 0.002 Å
• b: 17.667 ± 0.003 Å
• c: 25.111 ± 0.004 Å
• α: 79.81 ± 0.02°
• β: 79.28 ± 0.02°
• γ: 89.99 ± 0.02°
• Cell volume: 5345.9 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1185
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections: 0.18
• Weighted residual factors for significantly intense reflections: 0.1576
• Goodness-of-fit parameter for all reflections: 1.053
• Goodness-of-fit parameter for significantly intense reflections: 1.238
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No