Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019375
Preview
Coordinates | 2019375.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | 5,6-Dimethyl-2-thiouracil |
---|---|
Formula | C6 H8 N2 O S |
Calculated formula | C6 H8 N2 O S |
SMILES | N1C(=S)NC(=O)C(C)=C1C |
Title of publication | N—H···S and N—H···O hydrogen bonds: `pure' and `mixed' <i>R</i>^2^~2~(8) patterns in the crystal structures of eight 2-thiouracil derivatives |
Authors of publication | Hützler, Wilhelm Maximilian; Egert, Ernst |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2014 |
Journal volume | 70 |
Journal issue | 2 |
Pages of publication | 241 - 249 |
a | 6.8295 ± 0.001 Å |
b | 15.2624 ± 0.0018 Å |
c | 7.0948 ± 0.0011 Å |
α | 90° |
β | 112.336 ± 0.011° |
γ | 90° |
Cell volume | 684.04 ± 0.18 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 | 0.0587 |
Residual factor for significantly intense reflections | 0.0568 |
Weighted residual factors for significantly intense reflections | 0.1466 |
Weighted residual factors for all reflections included in the refinement | 0.1487 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2019375.html
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.