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Information card for entry 7226280
Preview
| Coordinates | 7226280.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | TTF3 |
|---|---|
| Chemical name | TTF3 |
| Formula | C14 H12 S6 |
| Calculated formula | C14 H12 S6 |
| SMILES | c12c(c(C)sc1C)SC(=C1Sc3c(S1)c(C)sc3C)S2 |
| Title of publication | Aryl-Fused Tetrathianaphthalene (TTN): Synthesis, Structures, Properties, and Cocrystals with Fullerenes |
| Authors of publication | Sun, Yantao; Cui, Zili; Chen, Lichuan; Lu, Xiaofeng; Wu, Yuewei; Zhang, Haoli; Shao, Xiangfeng |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 17.1106 ± 0.0005 Å |
| b | 7.1272 ± 0.0002 Å |
| c | 13.5589 ± 0.0004 Å |
| α | 90° |
| β | 104.115 ± 0.003° |
| γ | 90° |
| Cell volume | 1603.59 ± 0.08 Å3 |
| Cell temperature | 289.9 K |
| Ambient diffraction temperature | 289.9 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0559 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1535 |
| Weighted residual factors for all reflections included in the refinement | 0.1619 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
7226280.cif |
| 185862 | 2016-08-17 | cif/ Adding structures of 7226275, 7226276, 7226277, 7226278, 7226279, 7226280, 7226281, 7226282, 7226283, 7226284, 7226285, 7226286, 7226287 via cif-deposit CGI script. |
7226280.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.