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Information card for entry 2020581
Preview
| Coordinates | 2020581.cif |
|---|---|
| Structure factors | 2020581.hkl |
| Original paper (by DOI) | HTML |
| Common name | 2,4-Diaminopyrimidinium 2-thiobarbiturate‒<i>N</i>,<i>N</i>-dimethylacetamide (1/2) |
|---|---|
| Chemical name | 2,4-Diaminopyrimidinium 4,6-dioxo-2-sulfanylidene‒<i>N</i>,<i>N</i>-dimethylacetamide (1/2) |
| Formula | C16 H28 N8 O4 S |
| Calculated formula | C16 H28 N8 O4 S |
| 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 | 9.8868 ± 0.0012 Å |
| b | 17.238 ± 0.0014 Å |
| c | 12.8571 ± 0.0014 Å |
| α | 90° |
| β | 88.151 ± 0.009° |
| γ | 90° |
| Cell volume | 2190.1 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0822 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.0939 |
| Weighted residual factors for all reflections included in the refinement | 0.1034 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2020581.cif 2020581.hkl |
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Users of the data should acknowledge the original authors of the
structural data.