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Information card for entry 2020973
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| Coordinates | 2020973.cif |
|---|---|
| Structure factors | 2020973.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 5-Methyl-2-thiouracil‒2,4-diaminopyrimidine (1/2) |
|---|---|
| Formula | C13 H18 N10 O S |
| Calculated formula | C13 H18 N10 O S |
| SMILES | N1C(=S)NC(=O)C(C)=C1.n1c(N)nc(N)cc1.n1c(N)nc(N)cc1 |
| 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 | 7.7255 ± 0.0009 Å |
| b | 9.1381 ± 0.0014 Å |
| c | 12.4594 ± 0.0017 Å |
| α | 92.241 ± 0.011° |
| β | 104.034 ± 0.01° |
| γ | 97.248 ± 0.011° |
| Cell volume | 844.3 ± 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 | 0.044 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0897 |
| Weighted residual factors for all reflections included in the refinement | 0.0928 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205703 (current) | 2018-01-26 | cif/ hkl/ Adding structures of 2020973, 2020974, 2020975, 2020976, 2020977, 2020978 via cif-deposit CGI script. |
2020973.cif 2020973.hkl |
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Users of the data should acknowledge the original authors of the
structural data.