Information card for entry 7131278

Structure parameters

• Formula: C62 H60 B Co N4 O2
• Calculated formula: C62 H60 B Co N4 O2
• SMILES: [Co]123(Oc4c(C(C)(C)C)cccc4C=[N]2c2ccccc2[N]3=Cc2cccc(C(C)(C)C)c2O1)([n]1ccccc1)[n]1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 10.3509 ± 0.0003 Å
• b: 14.6047 ± 0.0004 Å
• c: 17.996 ± 0.0005 Å
• α: 79.742 ± 0.001°
• β: 86.213 ± 0.001°
• γ: 70.578 ± 0.001°
• Cell volume: 2524.6 ± 0.12 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 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 all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No