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Information card for entry 4030950
Preview
| Coordinates | 4030950.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H10 O S3 |
|---|---|
| Calculated formula | C9 H10 O S3 |
| SMILES | S1C(=O)Sc2cc(sc12)C(C)(C)C |
| Title of publication | TTFs nonsymmetrically fused with alkylthiophenic moieties. |
| Authors of publication | Silva, Rafaela A. L.; Vieira, Bruno J. C.; Andrade, Marta M.; Santos, Isabel C.; Rabaça, Sandra; Belo, Dulce; Almeida, Manuel |
| Journal of publication | Beilstein journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 11 |
| Pages of publication | 628 - 637 |
| a | 9.4587 ± 0.0005 Å |
| b | 9.6256 ± 0.0004 Å |
| c | 11.5993 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1056.07 ± 0.09 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0398 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0767 |
| Weighted residual factors for all reflections included in the refinement | 0.0793 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030950.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4030950.cif |
| 140293 | 2015-07-05 | cif/ Updating files of 4030950, 4030951, 4030952 Original log message: Adding full bibliography for 4030950--4030952.cif. |
4030950.cif |
| 136133 | 2015-05-13 | cif/ Adding structures of 4030950 via cif-deposit CGI script. |
4030950.cif |
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Users of the data should acknowledge the original authors of the
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