Information card for entry 4339041

Structure parameters

• Formula: C29 H37 Cl Co N4 O
• Calculated formula: C29 H37 Cl Co N4 O
• SMILES: [Co]123(Cl)Oc4c(C[N]2(Cc2[n]1cccc2)Cc1[n]3cccc1)cc(cc4C(C)(C)C)C(C)(C)C.N#CC
• 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: 11.382 ± 0.001 Å
• b: 11.971 ± 0.002 Å
• c: 21.791 ± 0.003 Å
• α: 90°
• β: 104.223 ± 0.005°
• γ: 90°
• Cell volume: 2878.1 ± 0.7 ų
• Cell temperature: 133.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No