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Information card for entry 1562547
Preview
| Coordinates | 1562547.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Dimethyl Dithienopyrrol |
|---|---|
| Formula | C16 H13 N S2 |
| Calculated formula | C16 H13 N S2 |
| SMILES | c1(ccccc1)n1c2c(scc2C)c2c1c(cs2)C |
| Title of publication | Synthesis and characterization of β,β′-dimethylated dithieno[3,2-b:2′,3′-d]pyrroles and their corresponding regioregular conducting electropolymers |
| Authors of publication | Förtsch, Sebastian; Mena-Osteritz, Elena; Bäuerle, Peter |
| Journal of publication | Polymer Chemistry |
| Year of publication | 2021 |
| Journal volume | 12 |
| Journal issue | 22 |
| Pages of publication | 3332 - 3345 |
| a | 14.1113 ± 0.0003 Å |
| b | 14.1996 ± 0.0003 Å |
| c | 6.88839 ± 0.00013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1380.26 ± 0.05 Å3 |
| Cell temperature | 149.95 ± 0.1 K |
| Ambient diffraction temperature | 149.95 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0354 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.086 |
| Weighted residual factors for all reflections included in the refinement | 0.0898 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1562547.cif |
| 267254 | 2021-07-05 | cif/ Updating files of 1562547 Original log message: Adding full bibliography for 1562547.cif. |
1562547.cif |
| 265166 | 2021-05-13 | cif/ Adding structures of 1562547 via cif-deposit CGI script. |
1562547.cif |
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Users of the data should acknowledge the original authors of the
structural data.