Information card for entry 2204298

Structure parameters

• Chemical name: 5-Fluorouracil Dimethylformamide (2/1)
• Formula: C11 H13 F2 N5 O5
• Calculated formula: C11 H13 F2 N5 O5
• SMILES: FC1C(=O)NC(=O)NC=1.O=CN(C)C
• Title of publication: 5-Fluorouracil‒dimethylformamide (2/1)
• Authors of publication: Hulme, Ashley T.; Tocher, Derek A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1783 - o1785
• a: 14.7361 ± 0.0018 Å
• b: 5.8693 ± 0.0007 Å
• c: 16.397 ± 0.002 Å
• α: 90°
• β: 100.524 ± 0.002°
• γ: 90°
• Cell volume: 1394.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0615
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes