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Information card for entry 2019878
Preview
| Coordinates | 2019878.cif |
|---|---|
| Structure factors | 2019878.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 6-Methyl-2-thiouracil–2,4-diaminopyrimidine–dimethylacetamide (2/1/2) |
|---|---|
| Formula | C22 H36 N10 O4 S2 |
| Calculated formula | C22 H36 N10 O4 S2 |
| Title of publication | Cocrystals of 6-methyl-2-thiouracil: presence of the acceptor–donor–acceptor/donor–acceptor–donor synthon |
| Authors of publication | Hützler, Wilhelm Maximilian; Egert, Ernst |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| a | 8.2095 ± 0.0007 Å |
| b | 12.8069 ± 0.0011 Å |
| c | 14.3391 ± 0.0013 Å |
| α | 89.914 ± 0.007° |
| β | 76.23 ± 0.007° |
| γ | 83.418 ± 0.007° |
| Cell volume | 1454.1 ± 0.2 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 | 0.0481 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.1007 |
| Weighted residual factors for all reflections included in the refinement | 0.1045 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019878.cif 2019878.hkl |
| 181868 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019878.cif 2019878.hkl |
| 180866 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/98. |
2019878.cif 2019878.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019878.cif 2019878.hkl |
| 132168 | 2015-02-21 | cif/ hkl/ Adding structures of 2019876, 2019877, 2019878, 2019879, 2019880, 2019881, 2019882 via cif-deposit CGI script. |
2019878.cif 2019878.hkl |
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Users of the data should acknowledge the original authors of the
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