Information card for entry 7115553

Structure parameters

• Formula: C10 H6 F3 N
• Calculated formula: C10 H6 F3 N
• SMILES: n1cc2c(cc1)c(ccc2)C(F)(F)F
• 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: 4.7643 ± 0.0003 Å
• b: 12.7324 ± 0.0009 Å
• c: 13.8685 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 841.28 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No