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Information card for entry 7234891
Preview
| Coordinates | 7234891.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H26 Br2 O2 S2 |
|---|---|
| Calculated formula | C26 H26 Br2 O2 S2 |
| SMILES | BrCCCCCC(=O)c1c2sc3c(c2ccc1)sc1c3ccc(c1)C(=O)CCCCCBr |
| Title of publication | The role of H-bonds in the solid state organization of [1]benzothieno[3,2-b][1]benzothiophene (BTBT) structures: bis(hydroxy-hexyl)-BTBT, as a functional derivative offering efficient air stable organic field effect transistors (OFETs) |
| Authors of publication | Gilles H. Roche; Yu-Tang Tsai; Simon Clevers; Damien Thuau; Frederic Castet; Yves H. Geerts; Joel J. E. Moreau; Guillaume Wantz; Olivier J. Dautel |
| Journal of publication | Journal of Materials Chemistry C |
| Year of publication | 2016 |
| Journal volume | 4 |
| Pages of publication | 6742 - 6749 |
| a | 19.0077 ± 0.0007 Å |
| b | 15.6418 ± 0.0006 Å |
| c | 8.2319 ± 0.0003 Å |
| α | 90° |
| β | 97.654 ± 0.004° |
| γ | 90° |
| Cell volume | 2425.66 ± 0.16 Å3 |
| Cell temperature | 175 K |
| Ambient diffraction temperature | 175 K |
| Number of distinct elements | 5 |
| 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 | 0.1223 |
| Residual factor for significantly intense reflections | 0.1194 |
| Weighted residual factors for all reflections | 0.1133 |
| Weighted residual factors for significantly intense reflections | 0.1096 |
| Weighted residual factors for all reflections included in the refinement | 0.1096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9036 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7234891.cif |
| 220594 | 2019-10-31 | cif/ Adding structures of 7234891, 7234892 via cif-deposit CGI script. |
7234891.cif |
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Users of the data should acknowledge the original authors of the
structural data.