Information card for entry 4125290

Structure parameters

• Formula: C23 H29 Cl2 Co N6 O8
• Calculated formula: C23 H29 Cl2 Co N6 O8
• SMILES: [Co]123([n]4c5cccc4C[N]1(C)Cc1cccc(c31)C[N]2(C)C5)([N]#CC)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].C(#N)C
• 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: 11.9362 ± 0.0008 Å
• b: 20.3758 ± 0.0013 Å
• c: 12.2543 ± 0.0008 Å
• α: 90°
• β: 114.515 ± 0.001°
• γ: 90°
• Cell volume: 2711.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• 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: 0.0515
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No