Information card for entry 2020129

Structure parameters

• Common name: 5-Iodouracil
• Chemical name: 5-Iodo-1<i>H</i>-pyrimidine-2,4-dione
• Formula: C4 H3 I N2 O2
• Calculated formula: C4 H3 I N2 O2
• SMILES: IC1C(=O)NC(=O)NC=1
• Title of publication: 5-Iodouracil: structure of a reflection twin
• Authors of publication: Lutz, Martin; de Klein, Thomas J. S.; Huijben, Jeroen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: 912 - 915
• a: 4.8929 ± 0.0003 Å
• b: 4.4195 ± 0.0002 Å
• c: 14.1348 ± 0.0007 Å
• α: 90°
• β: 92.721 ± 0.003°
• γ: 90°
• Cell volume: 305.31 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0211
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.0455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes