Information card for entry 2217672

Structure parameters

• Common name: 5-iodouracil
• Chemical name: 2,4-dihydroxy-5-iodopyrimidine
• Formula: C4 H3 I N2 O2
• Calculated formula: C4 H3 I N2 O2
• SMILES: IC1C(=O)NC(=O)NC=1
• Title of publication: Redetermination of 5-iodouracil
• Authors of publication: Gustavo Portalone
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o365 - o365
• a: 4.8965 ± 0.00018 Å
• b: 4.45921 ± 0.00013 Å
• c: 14.2167 ± 0.0002 Å
• α: 90°
• β: 92.341 ± 0.002°
• γ: 90°
• Cell volume: 310.156 ± 0.015 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes