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Information card for entry 7060022
Preview
| Coordinates | 7060022.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | AG5-3 |
|---|---|
| Formula | C27 H20 P2 S3 |
| Calculated formula | C27 H20 P2 S3 |
| SMILES | S1C(=S)SC(P(c2ccccc2)c2ccccc2)=C1P(c1ccccc1)c1ccccc1 |
| Title of publication | P-Functionalized tetrathiafulvalenes from 1,3-dithiole-2-thiones? |
| Authors of publication | Gese, A.; Akter, M.; Schnakenburg, G.; García Alcaraz, A.; Espinosa Ferao, A.; Streubel, R. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2020 |
| Journal volume | 44 |
| Journal issue | 39 |
| Pages of publication | 17122 - 17128 |
| a | 10.7418 ± 0.0004 Å |
| b | 11.1986 ± 0.0004 Å |
| c | 11.7876 ± 0.0005 Å |
| α | 62.45 ± 0.002° |
| β | 75.279 ± 0.002° |
| γ | 88.851 ± 0.002° |
| Cell volume | 1208.03 ± 0.09 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 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 | 0.0452 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.1103 |
| Weighted residual factors for all reflections included in the refinement | 0.1142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 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. |
7060022.cif |
| 258907 | 2020-11-06 | cif/ Updating files of 7060022, 7060023 Original log message: Adding full bibliography for 7060022--7060023.cif. |
7060022.cif |
| 256914 | 2020-10-02 | cif/ Adding structures of 7060022, 7060023 via cif-deposit CGI script. |
7060022.cif |
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Users of the data should acknowledge the original authors of the
structural data.