Information card for entry 4115589

Structure parameters

• Formula: C25 H40.33 Co N3 O5.17 S
• Calculated formula: C25 H38 Co N3 O5.16667 S
• SMILES: [Co]12345Sc6c(C[N]73CC[N]4(CC[N]5(CC7)CC(=O)O2)CC(=O)O1)cc(cc6C(C)(C)C)C(C)(C)C.O.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: 27.694 ± 0.005 Å
• b: 27.694 ± 0.005 Å
• c: 13.188 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8760 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.1601
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections: 0.2404
• Weighted residual factors for significantly intense reflections: 0.1652
• Goodness-of-fit parameter for all reflections: 0.991
• Goodness-of-fit parameter for significantly intense reflections: 1.2
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No