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Information card for entry 7233150
Preview
| Coordinates | 7233150.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2,7-Bis-(5-n-nonyl-thiophen-2-yl)-benzo[1,2-b:6,5-b']dithiophene-4,5-dione |
|---|---|
| Chemical name | 2,7-Bis-(5-n-nonyl-thiophen-2-yl)-benzo[1,2-b:6,5-b']dithiophene-4,5-dione |
| Formula | C36 H44 O2 S4 |
| Calculated formula | C36 H44 O2 S4 |
| SMILES | s1c(cc2c1c1sc(cc1C(=O)C2=O)c1sc(cc1)CCCCCCCCC)c1sc(cc1)CCCCCCCCC |
| 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 | 7.349 ± 0.003 Å |
| b | 11.374 ± 0.005 Å |
| c | 20.588 ± 0.009 Å |
| α | 76.147 ± 0.008° |
| β | 82.786 ± 0.008° |
| γ | 75.325 ± 0.007° |
| Cell volume | 1612.5 ± 1.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.1319 |
| Residual factor for significantly intense reflections | 0.069 |
| Weighted residual factors for significantly intense reflections | 0.152 |
| Weighted residual factors for all reflections included in the refinement | 0.1801 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.975 |
| 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. |
7233150.cif |
| 217067 | 2019-07-16 | cif/ Adding structures of 7233150 via cif-deposit CGI script. |
7233150.cif |
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