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Information card for entry 2020556
Preview
| Coordinates | 2020556.cif |
|---|---|
| Structure factors | 2020556.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,4-Diaminopyrimidinium 6-propyl-2-thiouracilate–2,4-diaminopyrimidine–<i>N</i>,<i>N</i>-dimethylacetamide–water (1/1/1/1) |
|---|---|
| Formula | C19 H33 N11 O3 S |
| Calculated formula | C19 H33 N11 O3 S |
| Title of publication | 6-Propyl-2-thiouracil <i>versus</i> 6-methoxymethyl-2-thiouracil: enhancing the hydrogen-bonded synthon motif by replacement of a methylene group with an O atom |
| 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 | 8 |
| a | 7.9688 ± 0.001 Å |
| b | 11.2412 ± 0.0015 Å |
| c | 14.6144 ± 0.0019 Å |
| α | 109.442 ± 0.01° |
| β | 92.075 ± 0.011° |
| γ | 100.877 ± 0.011° |
| Cell volume | 1205.4 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0533 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0868 |
| Weighted residual factors for all reflections included in the refinement | 0.092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020556.cif 2020556.hkl |
| 184562 | 2016-07-21 | cif/ hkl/ Adding structures of 2020556, 2020557, 2020558, 2020559, 2020560, 2020561, 2020562 via cif-deposit CGI script. |
2020556.cif 2020556.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.