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Information card for entry 2108759
Preview
| Coordinates | 2108759.cif |
|---|---|
| Structure factors | 2108759.hkl |
| Original paper (by DOI) | HTML |
| Common name | Methyluracil |
|---|---|
| Chemical name | 1-Methylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione |
| Formula | C5 H6 N2 O2 |
| Calculated formula | C5 H6 N2 O2 |
| SMILES | O=C1NC(=O)N(C=C1)C |
| Title of publication | HAR, TAAM and BODD refinements of model crystal structures using Cu~<i>K</i>α and Mo~<i>K</i>α X-ray diffraction data |
| Authors of publication | Wanat, Monika; Malinska, Maura; Gutmann, Matthias J.; Cooper, Richard I.; Wozniak, Krzysztof |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 1 |
| a | 13.17921 ± 0.00017 Å |
| b | 13.20059 ± 0.00019 Å |
| c | 6.21502 ± 0.00011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1081.25 ± 0.03 Å3 |
| Cell temperature | 123 ± 0.1 K |
| Ambient diffraction temperature | 123 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 72 |
| Hermann-Mauguin space group symbol | I b a m |
| Hall space group symbol | -I 2 2c |
| Residual factor for all reflections | 0.0347 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.1042 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 261217 (current) | 2021-01-26 | cif/ hkl/ Adding structures of 2108757, 2108758, 2108759, 2108760, 2108761 via cif-deposit CGI script. |
2108759.cif 2108759.hkl |
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Users of the data should acknowledge the original authors of the
structural data.