Information card for entry 7056717

Structure parameters

• Chemical name: 2-trifluoromethylchromone-3-oxydryl-methyl
• Formula: C11 H7 F3 O3
• Calculated formula: C11 H7 F3 O3
• 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: 4.7865 ± 0.0002 Å
• b: 15.3885 ± 0.0006 Å
• c: 13.7073 ± 0.0005 Å
• α: 90°
• β: 93.722 ± 0.003°
• γ: 90°
• Cell volume: 1007.51 ± 0.07 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No