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Information card for entry 2244130
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| Coordinates | 2244130.cif |
|---|---|
| Structure factors | 2244130.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-2-(4-Bromophenyl)-1-[2,2-dibromo-1-(3-nitrophenyl)ethenyl]diazene |
|---|---|
| Formula | C14 H8 Br3 N3 O2 |
| Calculated formula | C14 H8 Br3 N3 O2 |
| SMILES | BrC(=C(/N=N/c1ccc(Br)cc1)c1cc(N(=O)=O)ccc1)Br |
| Title of publication | Crystal structure and Hirshfeld surface analysis of a new polymorph of (<i>E</i>)-2-(4-bromophenyl)-1-[2,2-dibromo-1-(3-nitrophenyl)ethenyl]diazene |
| Authors of publication | Atioğlu, Zeliha; Akkurt, Mehmet; Shikhaliyev, Namiq Q.; Mammadova, Naila A.; Babayeva, Gülnara V.; Khrustalev, Victor N.; Bhattarai, Ajaya |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 8 |
| a | 6.6579 ± 0.0001 Å |
| b | 15.7683 ± 0.0003 Å |
| c | 29.0301 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3047.69 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0337 |
| Residual factor for significantly intense reflections | 0.0244 |
| Weighted residual factors for significantly intense reflections | 0.0596 |
| Weighted residual factors for all reflections included in the refinement | 0.064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276900 (current) | 2022-07-23 | cif/ hkl/ Adding structures of 2244130 via cif-deposit CGI script. |
2244130.cif 2244130.hkl |
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Users of the data should acknowledge the original authors of the
structural data.