Information card for entry 7250904

Structure parameters

• Chemical name: (E)-3-(4-fluorophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
• Formula: C15 H11 F O2
• Calculated formula: C15 H11 F 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: 7.1384 ± 0.0005 Å
• b: 12.7929 ± 0.0008 Å
• c: 12.9301 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1180.79 ± 0.14 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0695
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No