Information card for entry 7128030

Structure parameters

• Common name: 4(5-fu).(bpe)
• Chemical name: 5-fluoro-1H,3H-pyrimidine-2,4-dione, 1,2-bis(4-pyridyl)ethylene
• Formula: C28 H22 F4 N10 O8
• Calculated formula: C28 H22 F4 N10 O8
• Title of publication: Clues from cocrystals: a ternary solid, polymorphism, and rare supramolecular isomerism involving resveratrol and 5-fluorouracil.
• Authors of publication: Ortiz-de León, Celymar; MacGillivray, Leonard R.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 31
• Pages of publication: 3809 - 3811
• a: 9.1087 ± 0.0009 Å
• b: 10.9966 ± 0.0011 Å
• c: 14.9346 ± 0.0015 Å
• α: 90°
• β: 93.732 ± 0.005°
• γ: 90°
• Cell volume: 1492.7 ± 0.3 ų
• Cell temperature: 298.15 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 5
• 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: 0.0564
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No