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Information card for entry 4002842
Preview
| Coordinates | 4002842.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4,8-bis(5-(2-ethylhexyl)thiophen-2-yl)-benzo[1,2-d:4,5-d']bis(thiazole) |
|---|---|
| Formula | C16 H20 N S2 |
| Calculated formula | C16 H18 N S2 |
| Title of publication | Intermediate-Sized Conjugated Donor Molecules for Organic Solar Cells: Comparison of Benzodithiophene and Benzobisthiazole-Based Cores |
| Authors of publication | Zhang, Siyuan; Zhang, Junxiang; Abdelsamie, Maged; Shi, Qinqin; Zhang, Yadong; Parker, Timothy C.; Jucov, Evgheni V.; Timofeeva, Tatiana V.; Amassian, Aram; Bazan, Guillermo C.; Blakey, Simon B.; Barlow, Stephen; Marder, Seth R. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2017 |
| Journal volume | 29 |
| Journal issue | 18 |
| Pages of publication | 7880 |
| a | 6.213 ± 0.002 Å |
| b | 9.183 ± 0.003 Å |
| c | 14.383 ± 0.005 Å |
| α | 94.287 ± 0.005° |
| β | 100.125 ± 0.005° |
| γ | 106.893 ± 0.005° |
| Cell volume | 766 ± 0.4 Å3 |
| Cell temperature | 273.1 K |
| Ambient diffraction temperature | 273.1 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 | 0.0683 |
| Residual factor for significantly intense reflections | 0.0603 |
| Weighted residual factors for significantly intense reflections | 0.1759 |
| Weighted residual factors for all reflections included in the refinement | 0.1847 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201746 (current) | 2017-10-05 | cif/ Updating files of 4002842 Original log message: Adding full bibliography for 4002842.cif. |
4002842.cif |
| 200343 | 2017-09-08 | cif/ Adding structures of 4002842 via cif-deposit CGI script. |
4002842.cif |
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Users of the data should acknowledge the original authors of the
structural data.