Information card for entry 7134950

Structure parameters

• Chemical name: caffeic acid 5-fluorouracil izoniazid <1/1/1>
• Formula: C19 H18 F N5 O7
• Calculated formula: C19 H18 F N5 O7
• Title of publication: The whole is greater than the sum of its parts: binary and ternary 5-fluorouracil co-crystals with enhanced selectivity towards metastatic cancer cells.
• Authors of publication: Grabowski, Szymon; Wojdyła-Parat, Julianna; Tyszka-Czochara, Małgorzata; Kozieł, Marcin; Chmylak, Michał; Lalik, Sebastian; Gryl, Marlena
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 86
• Pages of publication: 16770 - 16773
• a: 10.0127 ± 0.0002 Å
• b: 10.3322 ± 0.0002 Å
• c: 11.01547 ± 0.00017 Å
• α: 92.4573 ± 0.0016°
• β: 97.6809 ± 0.0016°
• γ: 118.558 ± 0.002°
• Cell volume: 984.47 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1777
• Weighted residual factors for all reflections included in the refinement: 0.2084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No