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Information card for entry 2238731
Preview
| Coordinates | 2238731.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>'-[(<i>E</i>)-3-Bromobenzylidene]pyrazine-2-carbohydrazide |
|---|---|
| Formula | C12 H9 Br N4 O |
| Calculated formula | C12 H9 Br N4 O |
| SMILES | Brc1cccc(c1)/C=N/NC(=O)c1cnccn1 |
| Title of publication | <i>N</i>'-[(<i>E</i>)-3-Bromobenzylidene]pyrazine-2-carbohydrazide |
| Authors of publication | Ahmad, Mushtaq; Hameed, Shahid; Tahir, M. Nawaz; Anwar, Muhammad; Israr, Muhammad |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | o1635 |
| a | 14.4115 ± 0.0008 Å |
| b | 6.2128 ± 0.0003 Å |
| c | 27.5992 ± 0.0015 Å |
| α | 90° |
| β | 104.379 ± 0.002° |
| γ | 90° |
| Cell volume | 2393.7 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0544 |
| Residual factor for significantly intense reflections | 0.0292 |
| Weighted residual factors for significantly intense reflections | 0.0666 |
| Weighted residual factors for all reflections included in the refinement | 0.0747 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238731.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238731.cif |
| 91139 | 2013-12-09 | cif/ Adding structures of 2238731 via cif-deposit CGI script. |
2238731.cif |
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Users of the data should acknowledge the original authors of the
structural data.