Information card for entry 7052012

Structure parameters

• Common name: C4 H3 F N2 O2 , C H3 N O
• Chemical name: 5-Fluorouracil Formaide solvate (1/1)
• Formula: C5 H6 F N3 O3
• Calculated formula: C5 H6 F N3 O3
• SMILES: FC1C(=O)NC(=O)NC=1.C(=O)N
• Title of publication: The observed and energetically feasible crystal structures of 5-substituted uracils
• Authors of publication: Barnett, Sarah A.; Hulme, Ashley T.; Issa, Nizar; Lewis, Thomas C.; Price, Louise S.; Tocher, Derek A.; Price, Sarah L.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 10
• Pages of publication: 1761
• a: 6.827 ± 0.004 Å
• b: 6.111 ± 0.003 Å
• c: 8.424 ± 0.004 Å
• α: 90°
• β: 90.313 ± 0.008°
• γ: 90°
• Cell volume: 351.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No