Information card for entry 7125062

Structure parameters

• Common name: 5-fluoro-5,6-(bis(2-pyridyl)cyclobuta)uracil (fbpcu)
• Chemical name: 6-fluoro-7,8-bis(2-pyridyl)-2,4-diazabicyclo[4.2.0]octa-3,5-dione
• Formula: C16 H13 F N4 O2
• Calculated formula: C16 H13 F N4 O2
• 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: 7.8358 ± 0.0008 Å
• b: 12.4452 ± 0.0012 Å
• c: 15.629 ± 0.0015 Å
• α: 98.513 ± 0.005°
• β: 102.02 ± 0.005°
• γ: 101.749 ± 0.005°
• Cell volume: 1430.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0945
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No