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Information card for entry 7220221
Preview
| Coordinates | 7220221.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (4,4-(Bishydroxymethyl)cyclopentan-1,2-dithio)(ethylenedithio)-tetrathiafulvalene |
|---|---|
| Formula | C15 H16 O2 S8 |
| Calculated formula | C15 H16 O2 S8 |
| SMILES | S1CCSC2=C1SC(=C1SC3=C(S1)S[C@H]1[C@@H](S3)CC(C1)(CO)CO)S2 |
| Title of publication | A family of unsymmetrical hydroxyl-substituted BEDT-TTF donors: syntheses, structures and preliminary thin film studies |
| Authors of publication | Pilkington, Melanie; Wang, Qiang; Zecchini, Matteo; Wallis, John D.; Wu, Yiliang; Rawson, Jeremy Michael |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 18.2374 ± 0.0017 Å |
| b | 6.1992 ± 0.0006 Å |
| c | 34.267 ± 0.003 Å |
| α | 90° |
| β | 103.472 ± 0.004° |
| γ | 90° |
| Cell volume | 3767.5 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0816 |
| Residual factor for significantly intense reflections | 0.0781 |
| Weighted residual factors for significantly intense reflections | 0.1811 |
| Weighted residual factors for all reflections included in the refinement | 0.1825 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.334 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7220221.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7220221.cif |
| 135768 | 2015-05-08 | cif/ Adding structures of 7220220, 7220221, 7220222, 7220223, 7220224 via cif-deposit CGI script. |
7220221.cif |
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Users of the data should acknowledge the original authors of the
structural data.