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Information card for entry 2242847
Preview
| Coordinates | 2242847.cif |
|---|---|
| Structure factors | 2242847.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-4-Bromo-<i>N</i>'-(2,3-dichlorobenzylidene)benzohydrazide |
|---|---|
| Formula | C14 H9 Br Cl2 N2 O |
| Calculated formula | C14 H9 Br Cl2 N2 O |
| SMILES | Brc1ccc(C(=O)N/N=C/c2c(Cl)c(Cl)ccc2)cc1 |
| Title of publication | Crystal structure, Hirshfeld surface analysis and frontier molecular orbital analysis of (<i>E</i>)-4-bromo-<i>N</i>'-(2,3-dichlorobenzylidene)benzohydrazide |
| Authors of publication | Sivajeyanthi, Palaniyappan; Jeevaraj, Muthaiah; Edison, Bellarmin; Balasubramani, Kasthuri |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 3 |
| Pages of publication | 324 - 327 |
| a | 11.1952 ± 0.0018 Å |
| b | 14.055 ± 0.002 Å |
| c | 9.305 ± 0.0012 Å |
| α | 90° |
| β | 96.446 ± 0.006° |
| γ | 90° |
| Cell volume | 1454.9 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1284 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.1333 |
| Weighted residual factors for all reflections included in the refinement | 0.1731 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.936 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213581 (current) | 2019-02-09 | cif/ hkl/ Adding structures of 2242847 via cif-deposit CGI script. |
2242847.cif 2242847.hkl |
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Users of the data should acknowledge the original authors of the
structural data.