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Information card for entry 2243423
Preview
| Coordinates | 2243423.cif |
|---|---|
| Structure factors | 2243423.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-(2-Fluorophenyl)-1<i>H</i>-tetrazole-5(4<i>H</i>)-thione |
|---|---|
| Formula | C7 H5 F N4 S |
| Calculated formula | C7 H5 F N4 S |
| SMILES | S=C1N(N=NN1)c1c(F)cccc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 1-(2-fluorophenyl)-1<i>H</i>-tetrazole-5(4<i>H</i>)-thione |
| Authors of publication | Askerov, Rizvan K.; Maharramov, Abel M.; Khalilov, Ali N.; Akkurt, Mehmet; Akobirshoeva, Anzurat A.; Osmanov, V. K.; Borisov, A. V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 7 |
| Pages of publication | 1007 - 1011 |
| a | 23.5593 ± 0.0011 Å |
| b | 9.2849 ± 0.0005 Å |
| c | 7.7927 ± 0.0004 Å |
| α | 90° |
| β | 104.009 ± 0.001° |
| γ | 90° |
| Cell volume | 1653.92 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 all reflections | 0.0418 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.0983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243423.cif 2243423.hkl |
| 252980 | 2020-06-06 | cif/ hkl/ Adding structures of 2243423 via cif-deposit CGI script. |
2243423.cif 2243423.hkl |
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Users of the data should acknowledge the original authors of the
structural data.