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Information card for entry 1517779
Preview
| Coordinates | 1517779.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H20 O4 S4 |
|---|---|
| Calculated formula | C34 H20 O4 S4 |
| SMILES | C1(SC(=C(S1)c1ccc(cc1)C=O)c1ccc(cc1)C=O)=C1SC(=C(S1)c1ccc(cc1)C=O)c1ccc(cc1)C=O |
| Title of publication | Tunable electrical conductivity in oriented thin films of tetrathiafulvalene-based covalent organic framework |
| Authors of publication | Cai, Song-Liang; Zhang, Yue-Biao; Pun, Andrew B.; He, Bo; Yang, Jinhui; Toma, Francesca M.; Sharp, Ian D.; Yaghi, Omar M.; Fan, Jun; Zheng, Sheng-Run; Zhang, Wei-Guang; Liu, Yi |
| Journal of publication | Chem. Sci. |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 12 |
| Pages of publication | 4693 |
| a | 9.059 ± 0.0012 Å |
| b | 11.3961 ± 0.0016 Å |
| c | 15.78 ± 0.002 Å |
| α | 68.8889 ± 0.0016° |
| β | 79.0989 ± 0.0017° |
| γ | 67.1611 ± 0.0016° |
| Cell volume | 1398.3 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.064 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.1761 |
| Weighted residual factors for all reflections included in the refinement | 0.1875 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.7749 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1517779.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1517779.cif |
| 126329 | 2014-11-06 | cif/ Updating files of 1517779, 1517780 Original log message: Adding full bibliography for 1517779--1517780.cif. |
1517779.cif |
| 123905 | 2014-09-17 | cif/ Adding structures of 1517779, 1517780 via cif-deposit CGI script. |
1517779.cif |
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