Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1519234
Preview
| Coordinates | 1519234.cif |
|---|
| Formula | C12 H4 N2 S2 |
|---|---|
| Calculated formula | C12 H4 N2 S2 |
| SMILES | s1ccc2c1c1sccc1C2=C(C#N)C#N |
| Title of publication | C12H4N2S2 |
| Authors of publication | Murphy, Patrick J.; Gelbrich, Thomas; Hursthouse, Michael B. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 1999 |
| Pages of publication | 806 |
| a | 3.8247 ± 0.0002 Å |
| b | 7.8279 ± 0.0004 Å |
| c | 17.0839 ± 0.001 Å |
| α | 99.951 ± 0.003° |
| β | 95.698 ± 0.003° |
| γ | 94.805 ± 0.004° |
| Cell volume | 498.63 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0609 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.0911 |
| Weighted residual factors for all reflections included in the refinement | 0.0979 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1519234.cif |
| 135552 | 2015-05-05 | cif/ Adding structures of 1519234 via cif-deposit CGI script. |
1519234.cif |
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.