Information card for entry 7056716

Structure parameters

• Chemical name: 2-trifluoromethylchromone-3-cyanide-methyl
• Formula: C12 H6 F3 N O2
• Calculated formula: C12 H6 F3 N O2
• SMILES: c1ccc2C(=O)C(=C(C(F)(F)F)Oc2c1)CC#N
• Title of publication: The role of non-covalent interactions in some 2-trifluoromethylchromones in the solid state.
• Authors of publication: Alcivar León, Christian David; Echeverría, Gustavo A.; Piro, Oscar E.; Ulic, Sonia E.; Jios, Jorge Luis; Pereanez, Jaime A.; Henao Castañeda, Isabel Cristina; Pérez, Hiram
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 7.6164 ± 0.0008 Å
• b: 19.798 ± 0.002 Å
• c: 7.849 ± 0.001 Å
• α: 90°
• β: 114.01 ± 0.01°
• γ: 90°
• Cell volume: 1081.1 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• 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: 0.0629
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No