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Information card for entry 2243726
Preview
| Coordinates | 2243726.cif |
|---|---|
| Structure factors | 2243726.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-1,3-Dimethyl-2-[3-(4-nitrophenyl)triaz-2-enylidene]-2,3-dihydro-1<i>H</i>-imidazole |
|---|---|
| Formula | C11 H12 N6 O2 |
| Calculated formula | C11 H12 N6 O2 |
| SMILES | O=N(=O)c1ccc(/N=N/N=C2N(C)C=CN2C)cc1 |
| Title of publication | Crystal structure and spectroscopic properties of (<i>E</i>)-1,3-dimethyl-2-[3-(4-nitrophenyl)triaz-2-enylidene]-2,3-dihydro-1<i>H</i>-imidazole |
| Authors of publication | Heras Martinez, Hector Mario; Chavez Flores, David; Hillesheim, Patrick C.; Patil, Siddappa; Bugarin, Alejandro |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 2 |
| Pages of publication | 130 - 133 |
| a | 27.7311 ± 0.0018 Å |
| b | 7.1747 ± 0.0009 Å |
| c | 11.7849 ± 0.0014 Å |
| α | 90° |
| β | 94.101 ± 0.004° |
| γ | 90° |
| Cell volume | 2338.7 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0916 |
| Residual factor for significantly intense reflections | 0.0701 |
| Weighted residual factors for significantly intense reflections | 0.1486 |
| Weighted residual factors for all reflections included in the refinement | 0.1582 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.16 |
| 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. |
2243726.cif 2243726.hkl |
| 261001 | 2021-01-16 | cif/ hkl/ Adding structures of 2243726 via cif-deposit CGI script. |
2243726.cif 2243726.hkl |
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Users of the data should acknowledge the original authors of the
structural data.