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Information card for entry 2104911
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| Coordinates | 2104911.cif |
|---|---|
| Structure factors | 2104911.hkl |
| Original IUCr paper | HTML |
| Common name | barbituric acid urea addition compound |
|---|---|
| Chemical name | 2,4,6(1H,3H,5H)-Pyrimidinetrione urea addition compound |
| Formula | C5 H8 N4 O4 |
| Calculated formula | C5 H8 N4 O4 |
| SMILES | O=C1CC(=O)NC(=O)N1.NC(=O)N |
| Title of publication | Charge-density analysis in polymorphs of urea–barbituric acid co-crystals |
| Authors of publication | Gryl, Marlena; Krawczuk-Pantula, Anna; Stadnicka, Katarzyna |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | 144 - 154 |
| a | 16.0474 ± 0.0005 Å |
| b | 5.028 ± 0.0002 Å |
| c | 10.3879 ± 0.0003 Å |
| α | 90° |
| β | 110.093 ± 0.002° |
| γ | 90° |
| Cell volume | 787.15 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.056 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for all reflections included in the refinement | 0.027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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