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Information card for entry 2243430
Preview
| Coordinates | 2243430.cif |
|---|---|
| Structure factors | 2243430.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-{2,2-Dichloro-1-[(<i>E</i>)-(4-chlorophenyl)diazenyl]ethenyl}-<i>N</i>,<i>N</i>-dimethylaniline |
|---|---|
| Formula | C16 H14 Cl3 N3 |
| Calculated formula | C16 H14 Cl3 N3 |
| SMILES | c1(ccc(cc1)Cl)/N=N/C(=C(Cl)Cl)c1ccc(cc1)N(C)C |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 4-{2,2-dichloro-1-[(<i>E</i>)-(4-chlorophenyl)diazenyl]ethenyl}-<i>N</i>,<i>N</i>-dimethylaniline |
| Authors of publication | Atioğlu, Zeliha; Akkurt, Mehmet; Shikhaliyev, Namiq Q.; Mukhtarova, Sevinc H.; Suleymanova, Gulnar T.; Toze, Flavien A. A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 7 |
| Pages of publication | 1033 - 1037 |
| a | 9.7515 ± 0.0005 Å |
| b | 9.8203 ± 0.0005 Å |
| c | 26.6696 ± 0.0016 Å |
| α | 92.338 ± 0.002° |
| β | 91.212 ± 0.002° |
| γ | 94.048 ± 0.002° |
| Cell volume | 2544.7 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.069 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.0996 |
| Weighted residual factors for all reflections included in the refinement | 0.1154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243430.cif 2243430.hkl |
| 253058 | 2020-06-10 | cif/ hkl/ Adding structures of 2243430 via cif-deposit CGI script. |
2243430.cif 2243430.hkl |
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Users of the data should acknowledge the original authors of the
structural data.