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Information card for entry 2242177
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| Coordinates | 2242177.cif |
|---|---|
| Structure factors | 2242177.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | <i>N</i>'-[1-(5-Bromo-2-hydroxyphenyl)ethylidene]isonicotinohydrazide monohydrate |
|---|---|
| Chemical name | <i>N</i>'-[(1<i>E</i>)-1-(5-Bromo-2-hydroxyphenyl)ethylidene]pyridine-4-carbohydrazide monohydrate |
| Formula | C14 H14 Br N3 O3 |
| Calculated formula | C14 H14 Br N3 O3 |
| SMILES | Brc1ccc(O)c(C(=N\NC(=O)c2ccncc2)\C)c1.O |
| Title of publication | <i>N</i>'-[1-(5-Bromo-2-hydroxyphenyl)ethylidene]isonicotinohydrazide monohydrate: crystal structure and Hirshfeld surface analysis |
| Authors of publication | Lee, See Mun; Halcovitch, Nathan R.; Jotani, Mukesh M.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 4 |
| Pages of publication | 630 - 636 |
| a | 7.1123 ± 0.0002 Å |
| b | 7.7841 ± 0.0002 Å |
| c | 13.3011 ± 0.0005 Å |
| α | 87.604 ± 0.003° |
| β | 84.299 ± 0.003° |
| γ | 72.447 ± 0.003° |
| Cell volume | 698.57 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0276 |
| Residual factor for significantly intense reflections | 0.0268 |
| Weighted residual factors for significantly intense reflections | 0.0722 |
| Weighted residual factors for all reflections included in the refinement | 0.073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242177.cif 2242177.hkl |
| 199147 | 2017-07-25 | cif/ hkl/ Adding structures of 2242177 via cif-deposit CGI script. |
2242177.cif 2242177.hkl |
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