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Information card for entry 7037380
Preview
| Coordinates | 7037380.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H25 O4 P S3 |
|---|---|
| Calculated formula | C34 H25 O4 P S3 |
| SMILES | P1(=S)(c2c3cc(OC)cc(OC)c3c3scc4c5cscc5C(=C1c1cc(OC)cc(OC)c1)c2c34)c1ccccc1 |
| Title of publication | Synthesis and electronic properties of polycyclic aromatic hydrocarbons doped with phosphorus and sulfur. |
| Authors of publication | Delaunay, W.; Szűcs, R; Pascal, S.; Mocanu, A.; Bouit, P.-A.; Nyulászi, L; Hissler, M. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 5 |
| Pages of publication | 1896 - 1903 |
| a | 9.843 ± 0.001 Å |
| b | 11.691 ± 0.001 Å |
| c | 13.887 ± 0.001 Å |
| α | 101.061 ± 0.002° |
| β | 101.113 ± 0.002° |
| γ | 103.285 ± 0.002° |
| Cell volume | 1478.7 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0561 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.1023 |
| Weighted residual factors for all reflections included in the refinement | 0.1206 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7037380.cif |
| 176091 | 2016-02-05 | cif/ Updating files of 7037378, 7037379, 7037380 Original log message: Adding full bibliography for 7037378--7037380.cif. |
7037380.cif |
| 170441 | 2015-11-21 | cif/ Adding structures of 7037378, 7037379, 7037380 via cif-deposit CGI script. |
7037380.cif |
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Users of the data should acknowledge the original authors of the
structural data.