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Information card for entry 7224993
Preview
| Coordinates | 7224993.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H10 N6 S4 |
|---|---|
| Calculated formula | C16 H10 N6 S4 |
| SMILES | C\1(=C2\C(=S)N(CC)C(=C(C#N)C#N)S2)C(=S)N(CC)C(=C(C#N)C#N)S1 |
| 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 | 5.3638 ± 0.0002 Å |
| b | 7.2562 ± 0.0003 Å |
| c | 12.7329 ± 0.0005 Å |
| α | 77.773 ± 0.002° |
| β | 80.204 ± 0.001° |
| γ | 69.11 ± 0.001° |
| Cell volume | 450.06 ± 0.03 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.0292 |
| Residual factor for significantly intense reflections | 0.0261 |
| Weighted residual factors for significantly intense reflections | 0.0711 |
| Weighted residual factors for all reflections included in the refinement | 0.0747 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| 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 |
|---|---|---|---|
| 185245 (current) | 2016-08-07 | cif/ Updating files of 7224990, 7224991, 7224992, 7224993, 7224994 Original log message: Adding full bibliography for 7224990--7224994.cif. |
7224993.cif |
| 182329 | 2016-04-28 | cif/ Adding structures of 7224990, 7224991, 7224992, 7224993, 7224994 via cif-deposit CGI script. |
7224993.cif |
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Users of the data should acknowledge the original authors of the
structural data.