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Information card for entry 7245639
Preview
| Coordinates | 7245639.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H10 S6 Se2 |
|---|---|
| Calculated formula | C10 H10 S6 Se2 |
| SMILES | C1(=C(SC(=C2SC3=C(S2)SCCS3)S1)[Se]C)[Se]C |
| 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 | 15.7509 ± 0.0018 Å |
| b | 13.2011 ± 0.0013 Å |
| c | 15.8501 ± 0.0016 Å |
| α | 90° |
| β | 105.818 ± 0.003° |
| γ | 90° |
| Cell volume | 3170.9 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1344 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.1072 |
| Weighted residual factors for all reflections included in the refinement | 0.1322 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| 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. |
7245639.cif |
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Users of the data should acknowledge the original authors of the
structural data.