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Information card for entry 7218268
Preview
| Coordinates | 7218268.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-(BEDT-TTF)methyl thiophene-2-carboxylate |
|---|---|
| Formula | C16 H12 O2 S9 |
| Calculated formula | C16 H12 O2 S9 |
| SMILES | C1CSC2=C(S1)SC(=C1SC3=C(S1)SC(CS3)COC(=O)c1cccs1)S2 |
| Title of publication | A structural investigation of novel thiophene-functionalized BEDT-TTF donors for application as organic field-effect transistors |
| Authors of publication | Wang, Qiang; Wallis, John D.; Wu, Yiliang; Pilkington, Melanie |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 44 |
| Pages of publication | 10235 |
| a | 6.5563 ± 0.0005 Å |
| b | 9.9629 ± 0.0008 Å |
| c | 16.1326 ± 0.0013 Å |
| α | 105.019 ± 0.002° |
| β | 96.449 ± 0.002° |
| γ | 97.549 ± 0.002° |
| Cell volume | 997.1 ± 0.14 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 | 0.039 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0793 |
| Weighted residual factors for all reflections included in the refinement | 0.083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.147 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7218268.cif |
| 180513 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/82. |
7218268.cif |
| 126359 | 2014-11-06 | cif/ Updating files of 7218267, 7218268 Original log message: Adding full bibliography for 7218267--7218268.cif. |
7218268.cif |
| 124289 | 2014-09-27 | cif/ Adding structures of 7218267, 7218268 via cif-deposit CGI script. |
7218268.cif |
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