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Information card for entry 2020579
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| Coordinates | 2020579.cif |
|---|---|
| Structure factors | 2020579.hkl |
| Original paper (by DOI) | HTML |
| Common name | 2,4-Diaminopyrimidinium barbiturate |
|---|---|
| Chemical name | 2,4-Diaminopyrimidinium 2,4,6-trioxopyrimidin-5-ide |
| Formula | C8 H10 N6 O3 |
| Calculated formula | C8 H10 N6 O3 |
| SMILES | N1C(=O)NC(=O)C=C1[O-].[nH+]1c(N)nc(N)cc1 |
| Title of publication | One barbiturate and two solvated thiobarbiturates containing the triply hydrogen-bonded <i>ADA</i>/<i>DAD</i> synthon, plus one ansolvate and three solvates of their coformer 2,4-diaminopyrimidine |
| Authors of publication | Hützler, Wilhelm Maximilian; Egert, Ernst; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 9 |
| a | 4.6822 ± 0.0007 Å |
| b | 15.948 ± 0.003 Å |
| c | 13.514 ± 0.002 Å |
| α | 90° |
| β | 90.24 ± 0.013° |
| γ | 90° |
| Cell volume | 1009.1 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0751 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.0895 |
| Weighted residual factors for all reflections included in the refinement | 0.0972 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.971 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186037 (current) | 2016-08-27 | cif/ hkl/ Adding structures of 2020575, 2020576, 2020577, 2020578, 2020579, 2020580, 2020581 via cif-deposit CGI script. |
2020579.cif 2020579.hkl |
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Users of the data should acknowledge the original authors of the
structural data.