Information card for entry 1529314

Structure parameters

• Formula: C52 H66 Co2 F12 N8 O5
• Calculated formula: C52 H66 Co2 F12 N8 O5
• SMILES: [Co]1234[Co]56([N]2(c2c(N1C(=O)C(F)(F)F)cccc2)c1c(N6C(=O)C(F)(F)F)cccc1)N(C(=O)C(F)(F)F)c1c([N]35c2c(N4C(=O)C(F)(F)F)cccc2)cccc1.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.O(CC)CC
• 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: 10.072 ± 0.002 Å
• b: 38.683 ± 0.008 Å
• c: 14.706 ± 0.003 Å
• α: 90°
• β: 98.28 ± 0.03°
• γ: 90°
• Cell volume: 5670 ± 2 ų
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1184
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0361
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No