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Information card for entry 2019882
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| Coordinates | 2019882.cif |
|---|---|
| Structure factors | 2019882.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 6-Methyl-2-thiouracil‒6-amino-3<i>H</i>-isocytosine‒dimethyl sulfoxide (1/1/1) |
|---|---|
| Formula | C11 H18 N6 O3 S2 |
| Calculated formula | C11 H18 N6 O3 S2 |
| SMILES | N1C(=S)NC(=O)C=C1C.n1c(N)[nH]c(=O)cc1N.S(=O)(C)C |
| 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 | 8.252 ± 0.0007 Å |
| b | 23.9532 ± 0.0019 Å |
| c | 8.2133 ± 0.0006 Å |
| α | 90° |
| β | 102.496 ± 0.006° |
| γ | 90° |
| Cell volume | 1585 ± 0.2 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0593 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.1079 |
| Weighted residual factors for all reflections included in the refinement | 0.1131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181868 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019882.cif 2019882.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. |
2019882.cif 2019882.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. |
2019882.cif 2019882.hkl |
| 132168 | 2015-02-21 | cif/ hkl/ Adding structures of 2019876, 2019877, 2019878, 2019879, 2019880, 2019881, 2019882 via cif-deposit CGI script. |
2019882.cif 2019882.hkl |
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Users of the data should acknowledge the original authors of the
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