Information card for entry 4115587

Structure parameters

• Formula: C26 H45 Co N3 O7.5
• Calculated formula: C26 H45 Co N3 O7.5
• SMILES: [Co]12345Oc6c(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.OC
• 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: 49.743 ± 0.007 Å
• b: 8.8465 ± 0.0012 Å
• c: 13.293 ± 0.002 Å
• α: 90°
• β: 98.9 ± 0.02°
• γ: 90°
• Cell volume: 5779.2 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1022
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections: 0.1585
• Weighted residual factors for significantly intense reflections: 0.1292
• Goodness-of-fit parameter for all reflections: 1.014
• Goodness-of-fit parameter for significantly intense reflections: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No