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Information card for entry 7060607
Preview
| Coordinates | 7060607.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H22 O S2 |
|---|---|
| Calculated formula | C24 H22 O S2 |
| SMILES | C(=O)(CCCCC)c1ccc(c2ccc(c3cc4ccccc4cc3)s2)s1 |
| Title of publication | Effect of electron-withdrawing groups on molecular properties of naphthyl and anthryl bithiophenes as potential n-type semiconductors |
| Authors of publication | Feriancová, Lucia; Cigáň, Marek; Gmucová, Katarína; Kožíšek, Jozef; Nádaždy, Vojtech; Putala, Martin |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2021 |
| Journal volume | 45 |
| Journal issue | 22 |
| Pages of publication | 9794 - 9804 |
| a | 41.2198 ± 0.0006 Å |
| b | 5.8202 ± 0.0001 Å |
| c | 8.0162 ± 0.0002 Å |
| α | 90° |
| β | 90.988 ± 0.001° |
| γ | 90° |
| Cell volume | 1922.86 ± 0.06 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| 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 | 0.0307 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.0782 |
| Weighted residual factors for all reflections included in the refinement | 0.0788 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54186 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301852 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
7060607.cif |
| 267215 | 2021-07-05 | cif/ Updating files of 7060607, 7060608 Original log message: Adding full bibliography for 7060607--7060608.cif. |
7060607.cif |
| 264384 | 2021-04-22 | cif/ Adding structures of 7060607, 7060608 via cif-deposit CGI script. |
7060607.cif |
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Users of the data should acknowledge the original authors of the
structural data.