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Information card for entry 2022488
Preview
| Coordinates | 2022488.cif |
|---|---|
| Structure factors | 2022488.hkl |
| Original IUCr paper | HTML |
| Common name | 4-Benzoylpyridine 4-ethylthiosemicarbazone |
|---|---|
| Chemical name | (<i>E</i>)-<i>N</i>-Ethyl-2-[phenyl(pyridin-4-yl)methylidene]hydrazine-1-carbothioamide |
| Formula | C15 H16 N4 S |
| Calculated formula | C15 H16 N4 S |
| SMILES | S=C(NCC)N/N=C(/c1ccncc1)c1ccccc1 |
| Title of publication | Crystal structures of 3/4-pyridyl-based thiosemicarbazones and related Cu and Ni coordination compounds |
| Authors of publication | Lobana, Tarlok Singh; Kaushal, Mani; Bhatia, Robin; Bala, Ritu; Butcher, Ray J.; Jasinksi, Jerry P. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 1 |
| a | 15.8897 ± 0.0003 Å |
| b | 10.9845 ± 0.0002 Å |
| c | 16.8393 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2939.14 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0557 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.1012 |
| Weighted residual factors for all reflections included in the refinement | 0.1102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271558 (current) | 2021-12-21 | cif/ hkl/ Adding structures of 2022487, 2022488, 2022489, 2022490 via cif-deposit CGI script. |
2022488.cif 2022488.hkl |
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Users of the data should acknowledge the original authors of the
structural data.