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Information card for entry 2021663
Preview
| Coordinates | 2021663.cif |
|---|---|
| Structure factors | 2021663.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 2-{[4-phenyl-5-(pyridin-2-yl)-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}acetate |
|---|---|
| Formula | C16 H14 N4 O2 S |
| Calculated formula | C16 H14 N4 O2 S |
| SMILES | S(CC(=O)OC)c1nnc(n1c1ccccc1)c1ncccc1 |
| Title of publication | Design and synthesis of methyl 2-{[4-phenyl-5-(pyridin-2-yl)-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}acetate (phpy2NS) as a ligand for complexes of Group 12 elements: structural assessment and hydrogen-bonded supramolecular assembly analysis |
| Authors of publication | Castiñeiras, Alfonso; García-Santos, Isabel; Saa, Manuel |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 7 |
| a | 5.5945 ± 0.0004 Å |
| b | 18.9451 ± 0.0012 Å |
| c | 14.2664 ± 0.0009 Å |
| α | 90° |
| β | 90.247 ± 0.002° |
| γ | 90° |
| Cell volume | 1512.06 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0708 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.0896 |
| Weighted residual factors for all reflections included in the refinement | 0.1025 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215867 (current) | 2019-06-12 | cif/ hkl/ Adding structures of 2021662, 2021663, 2021664, 2021665 via cif-deposit CGI script. |
2021663.cif 2021663.hkl |
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Users of the data should acknowledge the original authors of the
structural data.