Information card for entry 7115552

Structure parameters

• Formula: C16 H20 F3 N O4
• Calculated formula: C16 H20 F3 N O4
• SMILES: N(c1c(c(ccc1C)C(F)(F)F)C)(C(=O)COC)C(C)C(=O)OC
• Title of publication: Trifluoromethylation of arenediazonium salts with fluoroform-derived CuCF3 in aqueous media
• Authors of publication: Anton Lishchynskyi; Guillaume Berthon; Vladimir V. Grushin
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 10237
• a: 21.291 ± 0.0012 Å
• b: 11.5227 ± 0.0006 Å
• c: 14.4085 ± 0.0009 Å
• α: 90°
• β: 105.162 ± 0.002°
• γ: 90°
• Cell volume: 3411.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No