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Information card for entry 4000715
Preview
| Coordinates | 4000715.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H2 Br2 S2 |
|---|---|
| Calculated formula | C6 H2 Br2 S2 |
| SMILES | Brc1sc(c2c1scc2)Br |
| Title of publication | Tuning the Band Gap of Low-Band-Gap Polyselenophenes and Polythiophenes: The Effect of the Heteroatom† |
| Authors of publication | Patra, Asit; Wijsboom, Yair H.; Leitus, Gregory; Bendikov, Michael |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2011 |
| Journal volume | 23 |
| Journal issue | 3 |
| Pages of publication | 896 |
| a | 15.915 ± 0.003 Å |
| b | 3.923 ± 0.0008 Å |
| c | 25.855 ± 0.005 Å |
| α | 90° |
| β | 94.5 ± 0.03° |
| γ | 90° |
| Cell volume | 1609.3 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0431 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.061 |
| Weighted residual factors for all reflections included in the refinement | 0.0647 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.