Information card for entry 7115245

Structure parameters

• Formula: C60 H75 Co N3 O3
• Calculated formula: C60 H75 Co N3 O3
• SMILES: [Co]123(Oc4c(N1c1ccccc1)cc(cc4C(C)(C)C)C(C)(C)C)(Oc1c(N2c2ccccc2)cc(cc1C(C)(C)C)C(C)(C)C)Oc1c(N3c2ccccc2)cc(cc1C(C)(C)C)C(C)(C)C
• Title of publication: [Tris(o-iminosemiquinone)cobalt(III)]—a radical complex with an St = 3/2 ground state
• Authors of publication: Verani, Cláudio Nazari; Gallert, Stefan; Bill, Eckhard; Weyhermüller, Thomas; Wieghardt, Karl; Chaudhuri, Phalguni
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 17
• Pages of publication: 1747
• a: 15.0426 ± 0.0012 Å
• b: 13.9533 ± 0.0009 Å
• c: 27.594 ± 0.002 Å
• α: 90°
• β: 103.62 ± 0.02°
• γ: 90°
• Cell volume: 5628.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0643
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections: 0.1063
• Weighted residual factors for significantly intense reflections: 0.0971
• Goodness-of-fit parameter for all reflections: 1.018
• Goodness-of-fit parameter for significantly intense reflections: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No