Information card for entry 4028739

Structure parameters

• Formula: C34 H26 Cu2 F12 N6 O10
• Calculated formula: C34 H26 Cu2 F12 N6 O10
• SMILES: C1(c2cccnc2C(F)(F)F)=[O][Cu]234([O]=C(c5cccnc5C(F)(F)F)O[Cu]4([O]=C(c4cccnc4C(F)(F)F)O3)([O]=C(c3cccnc3C(F)(F)F)O2)(O1)[O]=CN(C)C)[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: 9.9504 ± 0.0006 Å
• b: 19.6941 ± 0.0011 Å
• c: 10.6513 ± 0.0006 Å
• α: 90°
• β: 111.044 ± 0.002°
• γ: 90°
• Cell volume: 1948.1 ± 0.2 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: 0.042
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.817
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No