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Information card for entry 7214397
Preview
| Coordinates | 7214397.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | S,S,S,S Bis(pentane-2,4-dithio)TTF.tetrafluoro-TCNQ |
|---|---|
| Formula | C28 H20 F4 N4 S8 |
| Calculated formula | C28 H20 F4 N4 S8 |
| 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 | 13.4068 ± 0.0004 Å |
| b | 5.1484 ± 0.0001 Å |
| c | 22.4161 ± 0.0006 Å |
| α | 90° |
| β | 101.16 ± 0.001° |
| γ | 90° |
| Cell volume | 1517.98 ± 0.07 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0486 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.0962 |
| Weighted residual factors for all reflections included in the refinement | 0.1003 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7214397.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. |
7214397.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. |
7214397.cif |
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Users of the data should acknowledge the original authors of the
structural data.