Information card for entry 4028740

Structure parameters

• Formula: C38 H30 Cu2 F12 N2 O10
• Calculated formula: C38 H30 Cu2 F12 N2 O10
• SMILES: C1(c2c(C(F)(F)F)cccc2)=[O][Cu]234([O]=CN(C)C)[O]=C(c5ccccc5C(F)(F)F)O[Cu]4(O1)([O]=C(O3)c1ccccc1C(F)(F)F)([O]=C(O2)c1ccccc1C(F)(F)F)[O]=CN(C)C
• Title of publication: Trifluoromethylation of Aryl and Heteroaryl Halides with Fluoroform-Derived CuCF3: Scope, Limitations, and Mechanistic Features
• Authors of publication: Anton Lishchynskyi; Maxim A. Novikov; Eddy Martin; Eduardo C. Escudero-Adán; Petr Novák; Vladimir V. Grushin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 11126 - 11146
• a: 8.0701 ± 0.0006 Å
• b: 10.4214 ± 0.0008 Å
• c: 12.9523 ± 0.0009 Å
• α: 71.799 ± 0.002°
• β: 75.062 ± 0.002°
• γ: 80.007 ± 0.002°
• Cell volume: 994.69 ± 0.13 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: 0.0455
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No