Information card for entry 7115551

Structure parameters

• Formula: C22 H18 Cl F6 N5 O2
• Calculated formula: C22 H18 Cl F6 N5 O2
• 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: 21.4875 ± 0.0009 Å
• b: 20.5465 ± 0.0009 Å
• c: 21.5438 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9511.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No