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Information card for entry 7206643
Preview
| Coordinates | 7206643.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H8 O4 S4 |
|---|---|
| Calculated formula | C22 H8 O4 S4 |
| SMILES | C1(SC2=C(C(=O)c3ccccc3C2=O)S1)=C1SC2=C(C(=O)c3ccccc3C2=O)S1 |
| Title of publication | Electronic and structural characterisation of a tetrathiafulvalene compound as a potential candidate for ambipolar transport properties |
| Authors of publication | Otón, Francisco; Pfattner, Raphael; Pavlica, Egon; Olivier, Yoann; Bratina, Gvido; Cornil, Jérôme; Puigdollers, Joaquim; Alcubilla, Ramón; Fontrodona, Xavier; Mas-Torrent, Marta; Veciana, Jaume; Rovira, Concepció |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 22 |
| Pages of publication | 6597 |
| a | 3.881 ± 0.004 Å |
| b | 7.532 ± 0.008 Å |
| c | 31.35 ± 0.03 Å |
| α | 90° |
| β | 90.59 ± 0.018° |
| γ | 90° |
| Cell volume | 916.4 ± 1.6 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.2976 |
| Residual factor for significantly intense reflections | 0.2174 |
| Weighted residual factors for significantly intense reflections | 0.4178 |
| Weighted residual factors for all reflections included in the refinement | 0.4364 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.876 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180397 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/66. |
7206643.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206643.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206643.cif |
| 29970 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206643 via cif-deposit CGI script. |
7206643.cif |
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Users of the data should acknowledge the original authors of the
structural data.