Information card for entry 4339043

Structure parameters

• Formula: C45 H55 Cl3 Co N3 O7
• Calculated formula: C44 H60 Cl3 Co N3 O7
• SMILES: [Co]1234(Oc5c(C[N]3(Cc3[n]2c(C)ccc3)Cc2[n]4c(ccc2)C)cc(cc5C(C)(C)C)C(C)(C)C)Oc2c(cc(cc2O1)C(C)(C)C)C(C)(C)C.Cl(=O)(=O)(=O)[O-].ClCCl
• Title of publication: Formation and characterization of Co(III)-semiquinonate phenoxyl radical species.
• Authors of publication: Shimazaki, Yuichi; Kabe, Ryota; Huth, Stefan; Tani, Fumito; Naruta, Yoshinori; Yamauchi, Osamu
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 15
• Pages of publication: 6083 - 6090
• a: 9.248 ± 0.003 Å
• b: 12.351 ± 0.004 Å
• c: 19.719 ± 0.006 Å
• α: 95.78 ± 0.03°
• β: 90.25 ± 0.02°
• γ: 95.51 ± 0.03°
• Cell volume: 2230.3 ± 1.2 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.2267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.981
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No