Information card for entry 4519294

Structure parameters

• Formula: C51 H60 Co N4 O11 S2
• Calculated formula: C51 H59 Co N4 O11 S2
• SMILES: [Co]123([O]=C(ON1S(=O)(=O)c1ccc(OC)cc1)C14CC5CC(C1)CC(C5)C4)([O]=C(ON2S(=O)(=O)c1ccc(OC)cc1)C12CC4CC(CC(C4)C1)C2)N(C(=O)c1[n]3cccc1)c1ccccc1C(C)C
• Title of publication: Cobalt(II)-Catalyzed Activation of C(sp3)–H Bonds: Organic Oxidant Enabled Selective Functionalization
• Authors of publication: Zhang, He; Sun, Meng-Chan; Yang, Dandan; Li, Tong; Song, Mao-Ping; Niu, Jun-Long
• Journal of publication: ACS Catalysis
• Year of publication: 2022
• Pages of publication: 1650 - 1656
• a: 13.1519 ± 0.0004 Å
• b: 27.2945 ± 0.0008 Å
• c: 14.7065 ± 0.0004 Å
• α: 90°
• β: 97.54 ± 0.003°
• γ: 90°
• Cell volume: 5233.6 ± 0.3 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.2147
• Weighted residual factors for all reflections included in the refinement: 0.2296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No