Information card for entry 4125287

Structure parameters

• Formula: C32 H26 Co N7 O5
• Calculated formula: C32 H26 Co N7 O5
• SMILES: C(#N)C.C(#N)C.[Co]123(N(C(=O)c4c1cccc4)c1ccc(N(=O)=O)c4ccc[n]2c14)(OC(=O)C)[n]1ccccc1c1[n]3cccc1
• Title of publication: Isolation of Key Organometallic Aryl-Co(III) Intermediates in Cobalt-Catalyzed C(sp(2))-H Functionalizations and New Insights into Alkyne Annulation Reaction Mechanisms.
• Authors of publication: Planas, Oriol; Whiteoak, Christopher J.; Martin-Diaconescu, Vlad; Gamba, Ilaria; Luis, Josep M.; Parella, Teodor; Company, Anna; Ribas, Xavi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 43
• Pages of publication: 14388 - 14397
• a: 12.74 ± 0.002 Å
• b: 15.43 ± 0.003 Å
• c: 14.863 ± 0.003 Å
• α: 90°
• β: 96.496 ± 0.004°
• γ: 90°
• Cell volume: 2903 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0765
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No