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Information card for entry 7226281
Preview
| Coordinates | 7226281.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | TTN9 |
|---|---|
| Chemical name | TTN9 |
| Formula | C18 H12 O4 S4 |
| Calculated formula | C18 H12 O4 S4 |
| SMILES | S1C2=C(Sc3cc4OCCOc4cc3S2)Sc2cc3OCCOc3cc12 |
| 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 | 7.8871 ± 0.0015 Å |
| b | 11.518 ± 0.002 Å |
| c | 18.586 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1688.4 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0923 |
| Residual factor for significantly intense reflections | 0.0598 |
| Weighted residual factors for significantly intense reflections | 0.1292 |
| Weighted residual factors for all reflections included in the refinement | 0.157 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7226281.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. |
7226281.cif |
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Users of the data should acknowledge the original authors of the
structural data.