Information card for entry 7131281

Structure parameters

• Formula: C60 H64 Co2 N6 O4
• Calculated formula: C60 H64 Co2 N6 O4
• SMILES: [Co]123(Oc4c(C=[N]3c3c([N]2=Cc2c(O1)c(C(C)(C)C)ccc2)cccc3)cccc4C(C)(C)C)([N]#CC[Co]123Oc4c(C(C)(C)C)cccc4C=[N]3c3c([N]2=Cc2c(O1)c(ccc2)C(C)(C)C)cccc3)CC#N
• Title of publication: C-H bond activations by the HO˙/(Salophen^<i>t</i>-Bu)Co(II) radical pair generated <i>via</i> homolysis of a terminal Co(III)-OH bond.
• Authors of publication: Zhang, Jia; Li, Songyi; Fang, Huayi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 22
• Pages of publication: 3245 - 3248
• a: 13.8058 ± 0.0003 Å
• b: 13.8879 ± 0.0002 Å
• c: 14.8417 ± 0.0002 Å
• α: 90.258 ± 0.001°
• β: 95.743 ± 0.002°
• γ: 94.842 ± 0.002°
• Cell volume: 2821.02 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No