Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2015537
Preview
Coordinates | 2015537.cif |
---|---|
Original IUCr paper | HTML |
Common name | thiourea:dimethyloxalate (2:1) |
---|---|
Chemical name | thiourea:dimethyloxalate (2:1) |
Formula | C6 H14 N4 O4 S2 |
Calculated formula | C6 H14 N4 O4 S2 |
SMILES | NC(=S)N.NC(=S)N.COC(=O)C(=O)OC |
Title of publication | Host‒guest interaction in a thiourea‒dimethyl oxalate (2/1) complex at 300 and 100K |
Authors of publication | R. Chitra; Pascal Roussel; R. R. Choudhury |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2006 |
Journal volume | 62 |
Journal issue | 9 |
Pages of publication | o547 - o549 |
a | 6.101 ± 0.0003 Å |
b | 7.6447 ± 0.0004 Å |
c | 8.4463 ± 0.0005 Å |
α | 66.239 ± 0.003° |
β | 70.516 ± 0.003° |
γ | 67.479 ± 0.003° |
Cell volume | 325.48 ± 0.03 Å3 |
Cell temperature | 300 ± 2 K |
Ambient diffraction temperature | 300 ± 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 | 0.0667 |
Residual factor for significantly intense reflections | 0.0407 |
Weighted residual factors for significantly intense reflections | 0.0984 |
Weighted residual factors for all reflections included in the refinement | 0.1129 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
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/2015537.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.