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Information card for entry 2022487
Preview
| Coordinates | 2022487.cif |
|---|---|
| Structure factors | 2022487.hkl |
| Original IUCr paper | HTML |
| Common name | 3-Formylpyridine 4-phenylthiosemicarbazone |
|---|---|
| Chemical name | (<i>E</i>)-<i>N</i>-Phenyl-2-(pyridin-3-ylmethylidene)hydrazine-1-carbothioamide |
| Formula | C13 H12 N4 S |
| Calculated formula | C13 H12 N4 S |
| SMILES | S=C(Nc1ccccc1)N/N=C/c1cnccc1 |
| 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 | 7.2214 ± 0.0002 Å |
| b | 6.6059 ± 0.0003 Å |
| c | 25.962 ± 0.0009 Å |
| α | 90° |
| β | 94.233 ± 0.003° |
| γ | 90° |
| Cell volume | 1235.11 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0667 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1237 |
| Weighted residual factors for all reflections included in the refinement | 0.1397 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| 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. |
2022487.cif 2022487.hkl |
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Users of the data should acknowledge the original authors of the
structural data.