Information card for entry 7125061

Structure parameters

• Common name: 5-fluorouracil, 2,2'-bpe
• Chemical name: 5-fluoro-1H,3H-pyrimidine-2,4-dione, 1,2-bis(2-pyridyl)ethylene
• Formula: C20 H16 F2 N6 O4
• Calculated formula: C20 H16 F2 N6 O4
• Title of publication: Quantitative and regiocontrolled cross-photocycloaddition of the anticancer drug 5-fluorouracil achieved in a cocrystal.
• Authors of publication: Duncan, Andrew J. E.; Dudovitz, Roxanne L.; Dudovitz, Shawna J.; Stojaković, Jelena; Mariappan, S. V. Santhana; MacGillivray, Leonard R.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 89
• Pages of publication: 13109 - 13111
• a: 5.502 ± 0.002 Å
• b: 8.865 ± 0.003 Å
• c: 10.409 ± 0.005 Å
• α: 107.757 ± 0.005°
• β: 97.878 ± 0.005°
• γ: 93.199 ± 0.005°
• Cell volume: 476.4 ± 0.3 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190.15 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: 0.0708
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No