Information card for entry 1529315

Structure parameters

• Formula: C44 H52 Co2 K2 N6 O4
• Calculated formula: C44 H52 Co2 K2 N6 O4
• SMILES: [Co]1234[Co]56([N]1(c1ccccc1N6C(=O)C(C)(C)C)c1c(N2C(=O)C(C)(C)C)cccc1)[N]3(c1ccccc1N4C(=O)C(C)(C)C)c1c(N5C(=O)C(C)(C)C)cccc1.[K+].[K+]
• Title of publication: Cobalt catalyzed sp3C‒H amination utilizing aryl azides
• Authors of publication: Villanueva, Omar; Weldy, Nina Mace; Blakey, Simon B.; MacBeth, Cora E.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 6672
• a: 10.8136 ± 0.0003 Å
• b: 27.533 ± 0.0007 Å
• c: 29.5266 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8791 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No