Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1546691
Preview
| Coordinates | 1546691.cif |
|---|---|
| Structure factors | 1546691.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Sulfanylidene-1,3-dithiolo[4,5-<i>b</i>]pyrazine-5,6-dicarbonitrile |
|---|---|
| Formula | C7 N4 S3 |
| Calculated formula | C7 N4 S3 |
| SMILES | S=C1Sc2nc(c(nc2S1)C#N)C#N |
| Title of publication | 2-Sulfanylidene-1,3-dithiolo[4,5-<i>b</i>]pyrazine-5,6-dicarbonitrile |
| Authors of publication | Tomura, Masaaki |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 7 |
| Pages of publication | x171023 |
| a | 6.1657 ± 0.0015 Å |
| b | 7.0875 ± 0.0019 Å |
| c | 20.883 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 912.6 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0463 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.114 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546691.cif 1546691.hkl |
| 211179 | 2018-09-26 | cif/ Removing the _chemical_formula_sum data item from 427 entries since the values consisted only of white spaces. |
1546691.cif 1546691.hkl |
| 199285 | 2017-07-25 | cif/ hkl/ Adding structures of 1546691 via cif-deposit CGI script. |
1546691.cif 1546691.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.