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Information card for entry 4119261
Preview
| Coordinates | 4119261.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H32 N2 S3 |
|---|---|
| Calculated formula | C26 H32 N2 S3 |
| SMILES | s1cc(CCCCCC)cc1c1c2nsnc2c(cc1)c1scc(c1)CCCCCC |
| Title of publication | Fluorine Substituents Reduce Charge Recombination and Drive Structure and Morphology Development in Polymer Solar Cells |
| Authors of publication | Andrew C. Stuart; John R. Tumbleston; Huaxing Zhou; Wentao Li; Shubin Liu; Harald Ade; Wei You |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 1806 - 1815 |
| a | 6.7622 ± 0.0001 Å |
| b | 12.0974 ± 0.0002 Å |
| c | 15.0929 ± 0.0003 Å |
| α | 77.438 ± 0.001° |
| β | 80.812 ± 0.001° |
| γ | 78.147 ± 0.001° |
| Cell volume | 1170.84 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 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 | 0.0367 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0847 |
| Weighted residual factors for all reflections included in the refinement | 0.0878 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4119261.cif |
| 178963 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/92. |
4119261.cif |
| 103397 | 2014-03-04 | cif/ Adding structures of 4119261 via cif-deposit CGI script. |
4119261.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.