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Information card for entry 4003280
Preview
| Coordinates | 4003280.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H12 S2 |
|---|---|
| Calculated formula | C14 H12 S2 |
| SMILES | c1cc2c(s1)/C(=C1\CCc3ccsc13)CC2 |
| Title of publication | Annulated Thienyl-Vinylene-Thienyl Building Blocks for π-Conjugated Copolymers: Ring Dimensions and Isomeric Structure Effects on π-Conjugation Length and Charge Transport |
| Authors of publication | Takai, Atsuro; Chen, Zhihua; Yu, Xinge; Zhou, Nanjia; Marks, Tobin J.; Facchetti, Antonio |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2016 |
| Journal volume | 28 |
| Journal issue | 16 |
| Pages of publication | 5772 |
| a | 10.5548 ± 0.0013 Å |
| b | 8.0291 ± 0.001 Å |
| c | 6.8298 ± 0.0009 Å |
| α | 90° |
| β | 98.038 ± 0.008° |
| γ | 90° |
| Cell volume | 573.11 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.99 K |
| Number of distinct elements | 3 |
| 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 | 0.0437 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0965 |
| Weighted residual factors for all reflections included in the refinement | 0.1005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4003280.cif |
| 231485 | 2019-11-22 | cif/ Adding structures of 4003280 via cif-deposit CGI script. |
4003280.cif |
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Users of the data should acknowledge the original authors of the
structural data.