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Information card for entry 7112220
Preview
| Coordinates | 7112220.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H14 N2 O2 S |
|---|---|
| Calculated formula | C22 H14 N2 O2 S |
| SMILES | C1(=NS(=O)(=O)N=C1c1c2ccccc2ccc1)c1c2ccccc2ccc1 |
| Title of publication | Thiadiazole dioxide-fused picene: acceptor ability, anion radical formation, and n-type charge transport characteristics |
| Authors of publication | Yongfa Xie; Yoshiaki Shuku; Michio M. Matsushita; Kunio Awaga |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 4178 |
| a | 19.249 ± 0.005 Å |
| b | 11.102 ± 0.003 Å |
| c | 8.547 ± 0.002 Å |
| α | 90° |
| β | 106.665 ± 0.004° |
| γ | 90° |
| Cell volume | 1749.8 ± 0.8 Å3 |
| Cell temperature | 293.1 K |
| Ambient diffraction temperature | 293.1 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for all reflections included in the refinement | 0.0893 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112220.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7112220.cif |
| 126140 | 2014-11-01 | cif/7/ (saulius@kolibris) Adding DOI prefixes to 64 COD entries. |
7112220.cif |
| 108405 | 2014-04-01 | cif/ Adding structures of 7112220, 7112221, 7112222, 7112223 via cif-deposit CGI script. |
7112220.cif |
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Users of the data should acknowledge the original authors of the
structural data.