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Information card for entry 2020975
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| Coordinates | 2020975.cif |
|---|---|
| Structure factors | 2020975.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 5-Methyl-2-thiouracil‒2,4-diamino-6-phenyl-1,3,5-triazine‒<i>N</i>,<i>N</i>-dimethylformamide (2/2/1) |
|---|---|
| Formula | C15.5 H18.5 N7.5 O1.5 S |
| Calculated formula | C15.5 H18.5 N7.5 O1.5 S |
| SMILES | N1C(=S)NC(=O)C(C)=C1.n1c(N)nc(N)nc1c1ccccc1.C(=O)N(C)C |
| Title of publication | Sulfur as hydrogen-bond acceptor in cocrystals of 2-thio-modified thymine |
| Authors of publication | Hützler, Wilhelm Maximilian; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 1 |
| Pages of publication | 21 - 30 |
| a | 11.1237 ± 0.0013 Å |
| b | 19.5259 ± 0.0014 Å |
| c | 16.7313 ± 0.0016 Å |
| α | 90° |
| β | 100.9 ± 0.008° |
| γ | 90° |
| Cell volume | 3568.5 ± 0.6 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 | 0.111 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.0866 |
| Weighted residual factors for all reflections included in the refinement | 0.1003 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.894 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218075 (current) | 2019-09-07 | cif/2: Fixing some Z values and formulae |
2020975.cif 2020975.hkl |
| 205703 | 2018-01-26 | cif/ hkl/ Adding structures of 2020973, 2020974, 2020975, 2020976, 2020977, 2020978 via cif-deposit CGI script. |
2020975.cif 2020975.hkl |
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Users of the data should acknowledge the original authors of the
structural data.