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Information card for entry 1543456
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| Coordinates | 1543456.cif |
|---|---|
| Structure factors | 1543456.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>'-[(1<i>E</i>)-4-Bromobenzylidene]-5-phenyl-1<i>H</i>-pyrazole-3-carbohydrazide |
|---|---|
| Formula | C17 H13 Br N4 O |
| Calculated formula | C17 H13 Br N4 O |
| SMILES | Brc1ccc(/C=N/NC(=O)c2n[nH]c(c3ccccc3)c2)cc1 |
| Title of publication | <i>N</i>'-[(1<i>E</i>)-4-Bromobenzylidene]-5-phenyl-1<i>H</i>-pyrazole-3-carbohydrazide |
| Authors of publication | Karrouchi, Khalid; Ramli, Youssef; Taoufik, Jamal; Radi, Smaail; Ansar, Mhammed; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 5 |
| Pages of publication | x160830 |
| a | 15.5151 ± 0.0003 Å |
| b | 7.1752 ± 0.0001 Å |
| c | 14.4593 ± 0.0003 Å |
| α | 90° |
| β | 110.072 ± 0.001° |
| γ | 90° |
| Cell volume | 1511.9 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0333 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for significantly intense reflections | 0.0737 |
| Weighted residual factors for all reflections included in the refinement | 0.0756 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543456.cif 1543456.hkl |
| 183621 | 2016-06-17 | cif/ hkl/ Adding structures of 1543456 via cif-deposit CGI script. |
1543456.cif 1543456.hkl |
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Users of the data should acknowledge the original authors of the
structural data.