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Information card for entry 7245640
Preview
| Coordinates | 7245640.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H12 Br S4 Se2 |
|---|---|
| Calculated formula | C10 H12 Br S4 Se2 |
| SMILES | C1(SC(=C(S1)[Se]C)[Se]C)=C1SC(=C(C)S1)C.[Br-] |
| Title of publication | Oxidation-induced activation of chalcogen bonding in redox-active bis(selenomethyl)tetrathiafulvalene derivatives |
| Authors of publication | Beau, Maxime; Jeannin, olivier; Fourmigué, Marc; Senzier, Pascale; Barriere, Frederic; Jeon, Ie-Rang |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| a | 6.9069 ± 0.0011 Å |
| b | 11.158 ± 0.0015 Å |
| c | 19.166 ± 0.003 Å |
| α | 90° |
| β | 92.399 ± 0.006° |
| γ | 90° |
| Cell volume | 1475.8 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0745 |
| Residual factor for significantly intense reflections | 0.0682 |
| Weighted residual factors for significantly intense reflections | 0.1703 |
| Weighted residual factors for all reflections included in the refinement | 0.1733 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.134 |
| 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 |
|---|---|---|---|
| 278515 (current) | 2022-10-11 | cif/ Adding structures of 7245639, 7245640, 7245641, 7245642 via cif-deposit CGI script. |
7245640.cif |
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Users of the data should acknowledge the original authors of the
structural data.