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Information card for entry 2020976
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| Coordinates | 2020976.cif |
|---|---|
| Structure factors | 2020976.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 5-Methyl-2-thiouracil‒6-amino-3<i>H</i>-isocytosine‒<i>N</i>,<i>N</i>-dimethylformamide (2/2/1) |
|---|---|
| Formula | C21 H31 N13 O5 S2 |
| Calculated formula | C21 H31 N13 O5 S2 |
| 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 | 22.573 ± 0.003 Å |
| b | 9.1593 ± 0.0012 Å |
| c | 13.9211 ± 0.0016 Å |
| α | 90° |
| β | 98.701 ± 0.01° |
| γ | 90° |
| Cell volume | 2845.1 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0771 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.1061 |
| Weighted residual factors for all reflections included in the refinement | 0.1158 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2020976.cif 2020976.hkl |
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Users of the data should acknowledge the original authors of the
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