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Information card for entry 2244057
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| Coordinates | 2244057.cif |
|---|---|
| Structure factors | 2244057.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-1-[2,2-Dibromo-1-(2-nitrophenyl)ethenyl]-2-(4-fluorophenyl)diazene |
|---|---|
| Formula | C14 H8 Br2 F N3 O2 |
| Calculated formula | C14 H8 Br2 F N3 O2 |
| SMILES | BrC(=C(/N=N/c1ccc(F)cc1)c1c(N(=O)=O)cccc1)Br |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-1-[2,2-dibromo-1-(2-nitrophenyl)ethenyl]-2-(4-fluorophenyl)diazene |
| Authors of publication | Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Shikhaliyev, Namiq Q.; Mammadova, Naila A.; Suleymanova, Gulnar T.; Khrustalev, Victor N.; Bhattarai, Ajaya |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 4 |
| a | 14.87 ± 0.0004 Å |
| b | 15.2915 ± 0.0004 Å |
| c | 13.103 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2979.42 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0291 |
| Residual factor for significantly intense reflections | 0.023 |
| Weighted residual factors for significantly intense reflections | 0.0547 |
| Weighted residual factors for all reflections included in the refinement | 0.0572 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273776 (current) | 2022-03-18 | cif/ hkl/ Adding structures of 2244057 via cif-deposit CGI script. |
2244057.cif 2244057.hkl |
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Users of the data should acknowledge the original authors of the
structural data.