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Information card for entry 2311598
Preview
| Coordinates | 2311598.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4,4'-Bis(4-bromophenyl)-1,1',3,3'-tetrathiafulvalene |
|---|---|
| Formula | C18 H10 Br2 S4 |
| Calculated formula | C18 H10 Br2 S4 |
| SMILES | C1(=C\2SC=C(S2)c2ccc(Br)cc2)\SC(=CS1)c1ccc(cc1)Br |
| Title of publication | Crystal structure of 4,4'-bis-(4-bromo-phen-yl)-1,1',3,3'-tetra-thia-fulvalene. |
| Authors of publication | Rigin, Sergei; Fonari, Marina |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | Pt 8 |
| Pages of publication | 1195 - 1198 |
| a | 7.5981 ± 0.0006 Å |
| b | 37.411 ± 0.003 Å |
| c | 6.1991 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1762.1 ± 0.2 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 4 |
| Space group number | 39 |
| Hermann-Mauguin space group symbol | A e m 2 |
| Hall space group symbol | A 2 -2b |
| Residual factor for all reflections | 0.0182 |
| Residual factor for significantly intense reflections | 0.0171 |
| Weighted residual factors for significantly intense reflections | 0.0404 |
| Weighted residual factors for all reflections included in the refinement | 0.0407 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311598.cif |
| 246008 | 2019-12-25 | cif/ Adding structures of 2311598 via cif-deposit CGI script. |
2311598.cif |
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Users of the data should acknowledge the original authors of the
structural data.