Information card for entry 7250903

Structure parameters

• Chemical name: (E)-1-(2-hidroxyphenyl)-3-[(4-trifluormethyl) phenyl]prop-2-en-1-one
• Formula: C16 H11 F3 O2
• Calculated formula: C16 H11 F3 O2
• Title of publication: Deciphering weak hydrogen bonds, halogen bonds, and π-stacking interactions in two fluorinated 2′-hydroxychalcones: insights from experimental and theoretical analysis
• Authors of publication: Cassará, María Lucrecia Arias; Pérez, Hiram; Davies, Lilian E.; Echeverría, Gustavo A.; Piro, Oscar E.; Gil, Diego M.
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 41
• Pages of publication: 6781 - 6796
• a: 7.6889 ± 0.0006 Å
• b: 11.4309 ± 0.0009 Å
• c: 30.912 ± 0.002 Å
• α: 90°
• β: 94.589 ± 0.006°
• γ: 90°
• Cell volume: 2708.2 ± 0.3 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: 0.1623
• Residual factor for significantly intense reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.3229
• Weighted residual factors for all reflections included in the refinement: 0.3446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No