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Information card for entry 2238166
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| Coordinates | 2238166.cif |
|---|---|
| Structure factors | 2238166.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>'-[(<i>E</i>)-4-Bromobenzylidene]pyrazine-2-carbohydrazide |
|---|---|
| Formula | C12 H9 Br N4 O |
| Calculated formula | C12 H9 Br N4 O |
| SMILES | Brc1ccc(cc1)/C=N/NC(=O)c1cnccn1 |
| Title of publication | <i>N</i>'-[(<i>E</i>)-4-Bromobenzylidene]pyrazine-2-carbohydrazide |
| Authors of publication | Hameed, Shahid; Ahmad, Mushtaq; Tahir, M. Nawaz; Shah, Muhammad Abdullah; Shad, Hazoor Ahmad |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1141 |
| a | 5.8947 ± 0.0009 Å |
| b | 7.6941 ± 0.0012 Å |
| c | 14.029 ± 0.002 Å |
| α | 83.273 ± 0.007° |
| β | 80.086 ± 0.007° |
| γ | 72.44 ± 0.006° |
| Cell volume | 596.13 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0981 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.0713 |
| Weighted residual factors for all reflections included in the refinement | 0.0842 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.943 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181303 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/81. |
2238166.cif 2238166.hkl |
| 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. |
2238166.cif 2238166.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238166.cif 2238166.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238166.cif 2238166.hkl |
| 87413 | 2013-08-27 | cif/ Adding structures of 2238166 via cif-deposit CGI script. |
2238166.cif |
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Users of the data should acknowledge the original authors of the
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