Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020974
Preview
| Coordinates | 2020974.cif |
|---|---|
| Structure factors | 2020974.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 5-Methyl-2-thiouracil‒2,4-diaminopyrimidine‒<i>N</i>,<i>N</i>-dimethylformamide (2/2/1) |
|---|---|
| Formula | C21 H31 N13 O3 S2 |
| Calculated formula | C21 H31 N13 O3 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 | 10.0743 ± 0.001 Å |
| b | 14.383 ± 0.001 Å |
| c | 18.647 ± 0.002 Å |
| α | 90° |
| β | 100.427 ± 0.008° |
| γ | 90° |
| Cell volume | 2657.3 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0426 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0884 |
| Weighted residual factors for all reflections included in the refinement | 0.0908 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| 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. |
2020974.cif 2020974.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.