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Information card for entry 7224990
Preview
| Coordinates | 7224990.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | neutral complex TMTTF_1 |
|---|---|
| Chemical name | TMTTF_1 |
| Formula | C26 H22 N6 S8 |
| Calculated formula | C26 H22 N6 S8 |
| SMILES | C1(=C2/C(=S)N(CC)C(=C(C#N)C#N)S2)\C(=S)N(CC)C(=C(C#N)C#N)S1.S1C(SC(=C1C)C)=C1SC(=C(S1)C)C |
| Title of publication | A sulfur-rich π-electron acceptor derived from 5,5′-bithiazolidinylidene: charge-transfer complex vs. charge-transfer salt |
| Authors of publication | Le Gal, Yann; Rajkumar, Mangaiyarkarasi; Vacher, Antoine; Dorcet, Vincent; Roisnel, Thierry; Fourmigué, Marc; Barrière, Frédéric; Guizouarn, Thierry; Lorcy, Dominique |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 21 |
| Pages of publication | 3925 |
| a | 7.2379 ± 0.001 Å |
| b | 8.6275 ± 0.0012 Å |
| c | 12.664 ± 0.002 Å |
| α | 102.003 ± 0.008° |
| β | 100.361 ± 0.008° |
| γ | 91.428 ± 0.009° |
| Cell volume | 759.3 ± 0.19 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 | 0.0813 |
| Residual factor for significantly intense reflections | 0.061 |
| Weighted residual factors for significantly intense reflections | 0.1361 |
| Weighted residual factors for all reflections included in the refinement | 0.1464 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7224990.cif |
| 185245 | 2016-08-07 | cif/ Updating files of 7224990, 7224991, 7224992, 7224993, 7224994 Original log message: Adding full bibliography for 7224990--7224994.cif. |
7224990.cif |
| 182329 | 2016-04-28 | cif/ Adding structures of 7224990, 7224991, 7224992, 7224993, 7224994 via cif-deposit CGI script. |
7224990.cif |
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Users of the data should acknowledge the original authors of the
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