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Information card for entry 2243019
Preview
| Coordinates | 2243019.cif |
|---|---|
| Structure factors | 2243019.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-4-{[2,2-Dichloro-1-(4-methoxyphenyl)ethenyl]diazenyl}benzonitrile |
|---|---|
| Formula | C16 H11 Cl2 N3 O |
| Calculated formula | C16 H11 Cl2 N3 O |
| SMILES | c1cc(ccc1/N=N/C(=C(Cl)Cl)c1ccc(cc1)OC)C#N |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-4-{[2,2-dichloro-1-(4-methoxyphenyl)ethenyl]diazenyl}benzonitrile |
| Authors of publication | Akkurt, Mehmet; Shikhaliyev, Namiq Q.; Askerova, Ulviyya F.; Mukhtarova, Sevinc H.; Mammadova, Gunay Z.; Toze, Flavien A. A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 8 |
| Pages of publication | 1190 - 1194 |
| a | 3.9117 ± 0.0008 Å |
| b | 25.109 ± 0.005 Å |
| c | 14.968 ± 0.003 Å |
| α | 90° |
| β | 97.07 ± 0.03° |
| γ | 90° |
| Cell volume | 1459 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0476 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1206 |
| Weighted residual factors for all reflections included in the refinement | 0.123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.80246 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217102 (current) | 2019-07-17 | cif/ hkl/ Adding structures of 2243019 via cif-deposit CGI script. |
2243019.cif 2243019.hkl |
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Users of the data should acknowledge the original authors of the
structural data.