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Information card for entry 2244117
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| Coordinates | 2244117.cif |
|---|---|
| Structure factors | 2244117.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-2-(4-Bromophenyl)-1-[2,2-dibromo-1-(4-nitrophenyl)ethenyl]diazene |
|---|---|
| Formula | C14 H8 Br3 N3 O2 |
| Calculated formula | C14 H8 Br3 N3 O2 |
| SMILES | BrC(=C(/N=N/c1ccc(Br)cc1)c1ccc(N(=O)=O)cc1)Br |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-2-(4-bromophenyl)-1-[2,2-dibromo-1-(4-nitrophenyl)ethenyl]diazene |
| Authors of publication | Akkurt, Mehmet; Yıldırım, Sema Öztürk; Shikhaliyev, Namiq Q.; Mammadova, Naila A.; Niyazova, Ayten A.; Khrustalev, Victor N.; Bhattarai, Ajaya |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 7 |
| a | 13.8678 ± 0.0005 Å |
| b | 13.5442 ± 0.0005 Å |
| c | 8.3017 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1559.29 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0489 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0769 |
| Weighted residual factors for all reflections included in the refinement | 0.0847 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276079 (current) | 2022-06-17 | cif/ hkl/ Adding structures of 2244117 via cif-deposit CGI script. |
2244117.cif 2244117.hkl |
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Users of the data should acknowledge the original authors of the
structural data.