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Information card for entry 2020129
Preview
| Coordinates | 2020129.cif |
|---|---|
| Structure factors | 2020129.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181871 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/01 |
2020129.cif 2020129.hkl |
| 159066 | 2015-10-01 | cif/ hkl/ Adding structures of 2020129 via cif-deposit CGI script. |
2020129.cif 2020129.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.