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Information card for entry 2100280
Preview
| Coordinates | 2100280.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C4 H8 N2 O5 |
|---|---|
| Calculated formula | C4 H8 N2 O5 |
| SMILES | O=C1NC(=O)NC(=O)C1.O.O |
| Title of publication | A variable-temperature study of a phase transition in barbituric acid dihydrate |
| Authors of publication | Nichol, Gary S.; Clegg, William |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 4 |
| Pages of publication | 464 - 472 |
| a | 6.1624 ± 0.0015 Å |
| b | 12.757 ± 0.003 Å |
| c | 8.878 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 697.9 ± 0.3 Å3 |
| Cell temperature | 219 ± 2 K |
| Ambient diffraction temperature | 219 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P m n b |
| Hall space group symbol | -P 2bc 2a |
| Residual factor for all reflections | 0.0693 |
| Residual factor for significantly intense reflections | 0.0664 |
| Weighted residual factors for significantly intense reflections | 0.1566 |
| Weighted residual factors for all reflections included in the refinement | 0.1579 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.321 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.