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Information card for entry 2009079
Preview
| Coordinates | 2009079.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 3-(2-hydroxyphenyl)-1-(2,4-dinitrophenyl)-1H-pyrazole-4-carboxaldehyde |
|---|---|
| Formula | C16 H10 N4 O6 |
| Calculated formula | C16 H10 N4 O6 |
| SMILES | Oc1c(cccc1)c1nn(cc1C=O)c1c(N(=O)=O)cc(N(=O)=O)cc1 |
| Title of publication | 1-(2,4-Dinitrophenyl)-3-(2-hydroxyphenyl)-1<i>H</i>-pyrazole-4-carbaldehyde |
| Authors of publication | Shanmuga Sundara Raj, S.; Jeyakanthan, J.; Selvi, S.; Velmurugan, D.; Fun, H.-K; Perumal, P. T |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 10 |
| Pages of publication | 1667 - 1669 |
| a | 6.3799 ± 0.0001 Å |
| b | 14.9302 ± 0.0002 Å |
| c | 16.108 ± 0.0002 Å |
| α | 90° |
| β | 91.636 ± 0.001° |
| γ | 90° |
| Cell volume | 1533.71 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0796 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for all reflections included in the refinement | 0.155 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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