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Information card for entry 2022860
Preview
| Coordinates | 2022860.cif |
|---|---|
| Structure factors | 2022860.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Azido-2-(3,5-dimethylphenyl)-5-(4-nitrophenyl)-2<i>H</i>-1,2,3-triazole |
|---|---|
| Formula | C16 H13 N7 O2 |
| Calculated formula | C16 H13 N7 O2 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 4-azido-2-(3,5-dimethylphenyl)-5-(4-nitrophenyl)-2H-1,2,3-triazole |
| Authors of publication | Maharramov, Abel; Shikhaliyev, Namiq Q.; Abdullayeva, Afaq; Atakishiyeva, Gulnar T.; Niyazova, Ayten; Khrustalev, Victor N.; Gahramanova, Shahnaz I.; Atioğlu, Zeliha; Akkurt, Mehmet; Bhattarai, Ajaya |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 10 |
| a | 7.44 ± 0.0008 Å |
| b | 9.92 ± 0.001 Å |
| c | 11.52 ± 0.0013 Å |
| α | 93.071 ± 0.009° |
| β | 105.349 ± 0.01° |
| γ | 108.879 ± 0.011° |
| Cell volume | 766.71 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0529 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1274 |
| Weighted residual factors for all reflections included in the refinement | 0.1333 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.79313 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286350 (current) | 2023-09-15 | cif/ hkl/ Adding structures of 2022860 via cif-deposit CGI script. |
2022860.cif 2022860.hkl |
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Users of the data should acknowledge the original authors of the
structural data.