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Information card for entry 2019971
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| Coordinates | 2019971.cif |
|---|---|
| Structure factors | 2019971.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-<i>N</i>'-(5-Bromo-2-hydroxybenzylidene)nicotinohydrazide monohydrate |
|---|---|
| Formula | C13 H12 Br N3 O3 |
| Calculated formula | C13 H12 Br N3 O3 |
| SMILES | c1(ccc(cc1/C=N/NC(=O)c1cnccc1)Br)O.O |
| Title of publication | Crystal structure of (E)-N′-(5-bromo-2-hydroxybenzylidene)nicotinohydrazide monohydrate |
| Authors of publication | Sravya, S.; Sruthy, S.; Aiswarya, N.; Sithambaresan, M.; Kurup, M. R. Prathapachandra |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | 734 |
| a | 8.1623 ± 0.0007 Å |
| b | 12.5953 ± 0.0009 Å |
| c | 13.251 ± 0.0008 Å |
| α | 90° |
| β | 90.226 ± 0.003° |
| γ | 90° |
| Cell volume | 1362.28 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0671 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0909 |
| Weighted residual factors for all reflections included in the refinement | 0.1022 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181869 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/99. |
2019971.cif 2019971.hkl |
| 138433 | 2015-06-06 | cif/ hkl/ Adding structures of 2019971 via cif-deposit CGI script. |
2019971.cif 2019971.hkl |
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Users of the data should acknowledge the original authors of the
structural data.