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Information card for entry 7242369
Preview
| Coordinates | 7242369.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | PAC24.5 |
|---|---|
| Formula | C62 H72 S3 |
| Calculated formula | C62 H72 S3 |
| SMILES | s1ccc2C(c3ccc(cc3)CCCCCC)(C(=C\c3c4cc(ccc4c(c4c3scc4)c3ccc(cc3)CCCCCC)CCCCCC)\C(=S)c12)c1ccc(cc1)CCCCCC |
| Title of publication | An attempt to synthesize a terthienyl-based analog of indacenedithiophene (IDT): unexpected synthesis of a naphtho[2,3-b]thiophene derivative |
| Authors of publication | Anghel, Cătălin C.; Stroia, Ioan; Pop, Alexandra; Bende, Atilla; Grosu, Ion; Hădade, Niculina D.; Roncali, Jean |
| Journal of publication | RSC Advances |
| Year of publication | 2021 |
| Journal volume | 11 |
| Journal issue | 17 |
| Pages of publication | 9894 - 9900 |
| a | 10.5801 ± 0.0019 Å |
| b | 16.028 ± 0.004 Å |
| c | 17.16 ± 0.004 Å |
| α | 71.903 ± 0.007° |
| β | 72.493 ± 0.006° |
| γ | 77.17 ± 0.008° |
| Cell volume | 2611.2 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0825 |
| Residual factor for significantly intense reflections | 0.0545 |
| Weighted residual factors for significantly intense reflections | 0.1286 |
| Weighted residual factors for all reflections included in the refinement | 0.1474 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7242369.cif |
| 262907 | 2021-03-09 | cif/ Adding structures of 7242369 via cif-deposit CGI script. |
7242369.cif |
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Users of the data should acknowledge the original authors of the
structural data.