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Information card for entry 2243324
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| Coordinates | 2243324.cif |
|---|---|
| Structure factors | 2243324.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-<i>N</i>'-(Pyridin-4-ylmethylidene)thiophene-2-carbohydrazide |
|---|---|
| Formula | C11 H9 N3 O S |
| Calculated formula | C11 H9 N3 O S |
| SMILES | s1c(C(=O)N/N=C/c2ccncc2)ccc1 |
| Title of publication | Intramolecular 1,5-S···N σ-hole interaction in (<i>E</i>)-<i>N</i>'-(pyridin-4-ylmethylidene)thiophene-2-carbohydrazide |
| Authors of publication | Mossine, Valeri V.; Kelley, Steven P.; Mawhinney, Thomas P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 4 |
| Pages of publication | 557 - 561 |
| a | 12.06 ± 0.0008 Å |
| b | 4.4531 ± 0.0003 Å |
| c | 19.9528 ± 0.0013 Å |
| α | 90° |
| β | 102.228 ± 0.002° |
| γ | 90° |
| Cell volume | 1047.24 ± 0.12 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0646 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0917 |
| Weighted residual factors for all reflections included in the refinement | 0.1013 |
| 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 | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 249474 (current) | 2020-03-18 | cif/ hkl/ Adding structures of 2243324 via cif-deposit CGI script. |
2243324.cif 2243324.hkl |
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Users of the data should acknowledge the original authors of the
structural data.