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Information card for entry 2241501
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| Coordinates | 2241501.cif |
|---|---|
| Structure factors | 2241501.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [ DAZOP^+^][I^-^] |
|---|---|
| Chemical name | 4-{2-[4-(Dimethylamino)phenyl]diazen-1-yl}-1-methylpyridinium iodide |
| Formula | C14 H17 I N4 |
| Calculated formula | C14 H17 I N4 |
| SMILES | CN(C)c1ccc(cc1)N=Nc1cc[n+](cc1)C.[I-] |
| Title of publication | Crystal structure of 4-{2-[4-(dimethylamino)phenyl]diazen-1-yl}-1-methylpyridinium iodide |
| Authors of publication | Chulvi, Katherine; Costero, Ana; Ochando, Luis E.; Gaviña, Pablo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o1069 - o1070 |
| a | 18.0508 ± 0.0014 Å |
| b | 7.279 ± 0.0005 Å |
| c | 11.376 ± 0.0009 Å |
| α | 90° |
| β | 98.929 ± 0.007° |
| γ | 90° |
| Cell volume | 1476.6 ± 0.19 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0656 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0617 |
| Weighted residual factors for all reflections included in the refinement | 0.0651 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.784 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2241501.cif 2241501.hkl |
| 181916 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241501.cif 2241501.hkl |
| 174754 | 2016-01-22 | cif/ hkl/ Adding structures of 2241501 via cif-deposit CGI script. |
2241501.cif 2241501.hkl |
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Users of the data should acknowledge the original authors of the
structural data.