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Information card for entry 7218745
Preview
| Coordinates | 7218745.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | EMDT-TTP |
|---|---|
| Formula | C13 H6 S12 |
| Calculated formula | C13 H6 S12 |
| SMILES | S1C(SC2=C1SC(S2)=C1SC2=C(S1)SCCS2)=C1SC2=C(S1)SCS2 |
| Title of publication | Full-capped 12-S-atom TTP derivatives (BV-TTP, BE-TTP, EM-TTP and EV-TTP): syntheses, structures and charge transport properties |
| Authors of publication | Fang, Qi; Chen, Hong-feng; Lei, Hong; Xue, Gang; Chen, Xia |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 4 |
| Pages of publication | 787 |
| a | 6.4227 ± 0.0004 Å |
| b | 9.4246 ± 0.0005 Å |
| c | 16.9326 ± 0.0009 Å |
| α | 83.89 ± 0.003° |
| β | 81.735 ± 0.003° |
| γ | 70.108 ± 0.003° |
| Cell volume | 951.97 ± 0.09 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0797 |
| Residual factor for significantly intense reflections | 0.0572 |
| Weighted residual factors for significantly intense reflections | 0.1241 |
| Weighted residual factors for all reflections included in the refinement | 0.1336 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.906 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180518 (current) | 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 7/21/87. |
7218745.cif |
| 133133 | 2015-03-06 | cif/ Updating files of 7218742, 7218743, 7218744, 7218745, 7218746 Original log message: Adding full bibliography for 7218742--7218746.cif. |
7218745.cif |
| 127061 | 2014-11-12 | cif/ Adding structures of 7218742, 7218743, 7218744, 7218745, 7218746 via cif-deposit CGI script. |
7218745.cif |
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Users of the data should acknowledge the original authors of the
structural data.