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Information card for entry 7233146
Preview
| Coordinates | 7233146.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2,7-Bis-(3,5-di-trifluromethylbenzo-1-yl) -benzo[1,2-b:6,5-b']dithiophene-4,5-dione |
|---|---|
| Chemical name | 2,7-Bis-(3,5-di-trifluromethylbenzo-1-yl) -benzo[1,2-b:6,5-b']dithiophene-4,5-dione |
| Formula | C28 H8 F12 O4 S2 |
| Calculated formula | C28 H8 F12 O4 S2 |
| SMILES | s1c(cc2c1c1sc(cc1C(=O)C2=O)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |
| Title of publication | Benzo[1,2-b:6,5-b']dithiophene(dithiazole)-4,5-dione derivatives: synthesis, electronic properties, crystal packing and charge transport |
| Authors of publication | Yulia A. Getmanenko; Marina Fonari; Chad Risko; Bhupinder Sandhu; Elena Galan; Lingyun Zhu; Paul Tongwa; Do Kyung Hwang; Sanjeev Singh; He Wang; Shree Prakash Tiwari; Yueh-Lin Loo; Jean-Luc Bredas; Bernard Kippelen; Tatiana Timofeeva; Seth R. Marder |
| Journal of publication | Journal of Materials Chemistry C |
| Year of publication | 2013 |
| Journal volume | 1 |
| Pages of publication | 1467 - 1481 |
| a | 11.659 ± 0.007 Å |
| b | 16.482 ± 0.009 Å |
| c | 22.503 ± 0.013 Å |
| α | 75.532 ± 0.011° |
| β | 89.384 ± 0.013° |
| γ | 87.65 ± 0.011° |
| Cell volume | 4184 ± 4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1776 |
| Residual factor for significantly intense reflections | 0.0974 |
| Weighted residual factors for significantly intense reflections | 0.2338 |
| Weighted residual factors for all reflections included in the refinement | 0.3094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7233146.cif |
| 217063 | 2019-07-16 | cif/ Adding structures of 7233146 via cif-deposit CGI script. |
7233146.cif |
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structural data.