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Information card for entry 7214394
Preview
| Coordinates | 7214394.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | S,S,S,S-TMET.TCNQ (from 1,1,2-trichloroethane) |
|---|---|
| Formula | C26 H20 N4 S8 |
| Calculated formula | C26 H20 N4 S8 |
| SMILES | S1[C@H]([C@@H](SC2=C1SC(=C1SC3=C(S1)S[C@H]([C@@H](S3)C)C)S2)C)C.N#CC(=C1C=CC(C=C1)=C(C#N)C#N)C#N |
| Title of publication | Charge transfer complexes and radical cation salts of chiral methylated organosulfur donors |
| Authors of publication | Yang, Songjie; Pop, Flavia; Melan, Caroline; Brooks, Andrew C.; Martin, Lee; Horton, Peter; Auban-Senzier, Pascale; Rikken, Geert L. J. A.; Avarvari, Narcis; Wallis, John D. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 19 |
| Pages of publication | 3906 |
| a | 7.3179 ± 0.0005 Å |
| b | 7.7876 ± 0.0007 Å |
| c | 26.499 ± 0.002 Å |
| α | 85.239 ± 0.003° |
| β | 84.402 ± 0.003° |
| γ | 68.304 ± 0.004° |
| Cell volume | 1394.67 ± 0.19 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0541 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.125 |
| Weighted residual factors for all reflections included in the refinement | 0.1287 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| 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. |
7214394.cif |
| 180474 | 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 7/21/43. |
7214394.cif |
| 109528 | 2014-04-16 | cif/ Adding structures of 7214387, 7214388, 7214389, 7214390, 7214391, 7214392, 7214393, 7214394, 7214395, 7214396, 7214397, 7214398 via cif-deposit CGI script. |
7214394.cif |
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Users of the data should acknowledge the original authors of the
structural data.