Information card for entry 2016035

Structure parameters

• Common name: cytosine‒5-fluorouracil‒water (1/1/1)
• Chemical name: 4-amino-2-hydroxypyrimidine‒2,4-dihydroxy-5-fluoropyrimidine‒water (1/1/1)
• Formula: C8 H10 F N5 O4
• Calculated formula: C8 H8 F N5 O4
• Title of publication: The 1:1 complex of cytosine and 5-fluorouracil monohydrate revisited
• Authors of publication: Gustavo Portalone; Marcello Colapietro
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o423 - o425
• a: 4.2629 ± 0.0001 Å
• b: 9.5372 ± 0.0005 Å
• c: 13.9639 ± 0.0009 Å
• α: 102.562 ± 0.005°
• β: 91.055 ± 0.007°
• γ: 101.331 ± 0.007°
• Cell volume: 542.22 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1183
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes