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Information card for entry 7234232
Preview
| Coordinates | 7234232.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H16 N4 S6 |
|---|---|
| Calculated formula | C22 H16 N4 S6 |
| Title of publication | Electronic engineering of a tetrathiafulvalene charge-transfer salt via reduced symmetry induced by combined substituents |
| Authors of publication | Kiyota, Yasuhiro; Jeon, Ie-Rang; Jeannin, olivier; Beau, Maxime; Kawamoto, Tadashi; Alemany, Pere; Canadell, Enric; Mori, Takehiko; Fourmigue, Marc |
| Journal of publication | Physical Chemistry Chemical Physics |
| Year of publication | 2019 |
| a | 3.8415 ± 0.0003 Å |
| b | 7.627 ± 0.0007 Å |
| c | 18.9474 ± 0.0017 Å |
| α | 90.79 ± 0.003° |
| β | 90.292 ± 0.003° |
| γ | 93.35 ± 0.003° |
| Cell volume | 554.13 ± 0.08 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 | 0.0442 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0874 |
| Weighted residual factors for all reflections included in the refinement | 0.0905 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.133 |
| 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 |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7234232.cif |
| 218905 | 2019-09-28 | cif/ Adding structures of 7234232 via cif-deposit CGI script. |
7234232.cif |
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Users of the data should acknowledge the original authors of the
structural data.