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Information card for entry 8104789
Preview
| Coordinates | 8104789.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H13 Cl N4 O S |
|---|---|
| Calculated formula | C12 H13 Cl N4 O S |
| SMILES | Clc1ccc(O)c(c1)/C=N/N1C(=S)NN=C1CCC |
| Title of publication | Crystal structure of 4-[(5-chloro-2-hydroxybenzylidene)amino]-3-propyl-1H-1,2,4-triazole-5(4H)-thione, C12H13ClN4OS |
| Authors of publication | Niu, Mengyuan; Yuan, Caixia |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 3 |
| Pages of publication | 643 - 645 |
| a | 7.875 ± 0.004 Å |
| b | 13.165 ± 0.006 Å |
| c | 13.295 ± 0.006 Å |
| α | 97.199 ± 0.008° |
| β | 93.065 ± 0.009° |
| γ | 95.187 ± 0.008° |
| Cell volume | 1359 ± 1.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1302 |
| Residual factor for significantly intense reflections | 0.0638 |
| Weighted residual factors for significantly intense reflections | 0.1567 |
| Weighted residual factors for all reflections included in the refinement | 0.2097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273789 (current) | 2022-03-18 | cif/ Adding structures of 8104789 via cif-deposit CGI script. |
8104789.cif |
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Users of the data should acknowledge the original authors of the
structural data.