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Information card for entry 2242374
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| Coordinates | 2242374.cif |
|---|---|
| Structure factors | 2242374.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-4-{[2-(4-Hydroxybenzoyl)hydrazin-1-ylidene]methyl}pyridin-1-ium nitrate |
|---|---|
| Formula | C13 H12 N4 O5 |
| Calculated formula | C13 H12 N4 O5 |
| SMILES | Oc1ccc(cc1)C(=O)N/N=C/c1cc[nH+]cc1.O=N(=O)[O-] |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-4-{[2-(4-hydroxybenzoyl)hydrazin-1-ylidene]methyl}pyridin-1-ium nitrate |
| Authors of publication | Naziri, Mir Abolfazl; Şahin, Ertan; Hökelek, Tuncer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 3 |
| Pages of publication | 323 - 327 |
| a | 8.335 ± 0.003 Å |
| b | 13.929 ± 0.005 Å |
| c | 12.184 ± 0.004 Å |
| α | 90° |
| β | 95.902 ± 0.01° |
| γ | 90° |
| Cell volume | 1407 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0738 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1285 |
| Weighted residual factors for all reflections included in the refinement | 0.1485 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206297 (current) | 2018-02-08 | cif/ hkl/ Adding structures of 2242374 via cif-deposit CGI script. |
2242374.cif 2242374.hkl |
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Users of the data should acknowledge the original authors of the
structural data.