Information card for entry 4126556

Structure parameters

• Formula: C41 H35 Cl6 Co N3 O8
• Calculated formula: C40 H34 Cl3 Co N3 O8
• SMILES: [Co]1234([O]=C(OC4C(=O)OCC)c4ccc(Cl)cc4)[n]4c5cccc4C[NH]1Cc1c3c(ccc1)C[NH]2C5.Clc1ccc(C(=O)[O-])cc1.C(=O)(c1ccc(Cl)cc1)[O-]
• Title of publication: Carboxylate-Assisted Formation of Aryl-Co(III) Masked-Carbenes in Cobalt-Catalyzed C-H Functionalization with Diazo Esters.
• Authors of publication: Planas, Oriol; Roldán-Gómez, Steven; Martin-Diaconescu, Vlad; Parella, Teodor; Luis, Josep M.; Company, Anna; Ribas, Xavi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 11.329 ± 0.003 Å
• b: 13.762 ± 0.003 Å
• c: 14.051 ± 0.003 Å
• α: 85.705 ± 0.005°
• β: 71.336 ± 0.004°
• γ: 88.624 ± 0.004°
• Cell volume: 2069.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1235
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No