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Information card for entry 1546654
Preview
| Coordinates | 1546654.cif |
|---|---|
| Structure factors | 1546654.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-[5-(Pyridin-2-yl)-1,3,4-thiadiazol-2-yl]pyridin-1-ium perchlorate |
|---|---|
| Formula | C12 H9 Cl N4 O4 S |
| Calculated formula | C12 H9 Cl N4 O4 S |
| SMILES | c1cccc(c2nnc(c3cccc[nH+]3)s2)n1.[O-]Cl(=O)(=O)=O |
| Title of publication | 2-[5-(Pyridin-2-yl)-1,3,4-thiadiazol-2-yl]pyridin-1-ium perchlorate |
| Authors of publication | Laachir, Abdelhakim; Bentiss, Fouad; Guesmi, Salaheddine; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 3 |
| Pages of publication | x170465 |
| a | 33.5367 ± 0.0015 Å |
| b | 5.5506 ± 0.0002 Å |
| c | 14.7248 ± 0.0007 Å |
| α | 90° |
| β | 96.873 ± 0.002° |
| γ | 90° |
| Cell volume | 2721.3 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0568 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections included in the refinement | 0.1113 |
| 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 | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546654.cif 1546654.hkl |
| 199248 | 2017-07-25 | cif/ hkl/ Adding structures of 1546654 via cif-deposit CGI script. |
1546654.cif 1546654.hkl |
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Users of the data should acknowledge the original authors of the
structural data.