Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2311433
Preview
| Coordinates | 2311433.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Di(thiophen-3-yl) ketone |
|---|---|
| Chemical name | Bis(thiophen-3-yl)methanone |
| Formula | C9 H6 O S2 |
| Calculated formula | C9 H6 O S2 |
| SMILES | c1(cscc1)C(=O)c1ccsc1 |
| Title of publication | Crystal structure of a new polymorph of di(thio-phen-3-yl) ketone. |
| Authors of publication | Hübscher, Jörg; Augustin, André U; Seichter, Wilhelm; Weber, Edwin |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 10 |
| Pages of publication | 1560 - 1562 |
| a | 3.9464 ± 0.0002 Å |
| b | 11.5015 ± 0.0005 Å |
| c | 19.297 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 875.88 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0744 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1264 |
| Weighted residual factors for all reflections included in the refinement | 0.1608 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311433.cif |
| 245881 | 2019-12-25 | cif/ Adding structures of 2311433 via cif-deposit CGI script. |
2311433.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.