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Information card for entry 8106564
Preview
| Coordinates | 8106564.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H20 F N3 S |
|---|---|
| Calculated formula | C18 H20 F N3 S |
| SMILES | S=C1NN=C(N1c1ccc(F)cc1)C12CC3CC(C1)CC(C3)C2 |
| Title of publication | Crystal structure of 3-(adamantan-1-yl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5(4H)-thione, C18H20FN3S |
| Authors of publication | Al-Shehri, Mona M.; Elsaman, Tilal; Al-Abdullah, Ebtehal S.; Ghabbour, Hazem A.; El-Emam, Ali A. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2017 |
| Journal volume | 232 |
| Journal issue | 3 |
| Pages of publication | 443 - 445 |
| a | 7.3884 ± 0.0004 Å |
| b | 10.0741 ± 0.0006 Å |
| c | 12.6533 ± 0.0008 Å |
| α | 69.209 ± 0.002° |
| β | 73.778 ± 0.002° |
| γ | 72.638 ± 0.002° |
| Cell volume | 824.33 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0739 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1181 |
| Weighted residual factors for all reflections included in the refinement | 0.1351 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280553 (current) | 2023-01-24 | cif/ Adding structures of 8106564 via cif-deposit CGI script. |
8106564.cif |
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Users of the data should acknowledge the original authors of the
structural data.