Information card for entry 7115550

Structure parameters

• Formula: C15 H13 F5 N4 O4 S
• Calculated formula: C15 H13 F5 N4 O4 S
• 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: 9.459 ± 0.0003 Å
• b: 22.4257 ± 0.0008 Å
• c: 9.0101 ± 0.0003 Å
• α: 90°
• β: 115.656 ± 0.002°
• γ: 90°
• Cell volume: 1722.83 ± 0.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No