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Information card for entry 7247001
Preview
| Coordinates | 7247001.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | thiadiazol |
|---|---|
| Chemical name | '2,3-diphenyl-1,3,4-thiadiazol-3-ium-5-thiolate' |
| Formula | C14 H10 N2 S2 |
| Calculated formula | C14 H10 N2 S2 |
| SMILES | s1c([n+](nc1[S-])c1ccccc1)c1ccccc1 |
| Title of publication | Mesoionic compounds: the role of intermolecular interactions in their crystalline design |
| Authors of publication | Lima, Priscila S. V.; Weimer, Gustavo H.; Oliveira, Leonardo P.; Souza, Helivaldo D. S.; Fiss, Gabriela F.; Bonacorso, Helio G.; Martins, Marcos A. P. |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 35 |
| Pages of publication | 4976 - 4991 |
| a | 8.7734 ± 0.0003 Å |
| b | 10.412 ± 0.0003 Å |
| c | 14.03 ± 0.0005 Å |
| α | 90° |
| β | 97.502 ± 0.001° |
| γ | 90° |
| Cell volume | 1270.65 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0364 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.0903 |
| Weighted residual factors for all reflections included in the refinement | 0.0922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286743 (current) | 2023-10-06 | cif/ Updating files of 7247001 Original log message: Adding full bibliography for 7247001.cif. |
7247001.cif |
| 285125 | 2023-07-11 | cif/ Adding structures of 7247001 via cif-deposit CGI script. |
7247001.cif |
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Users of the data should acknowledge the original authors of the
structural data.