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Information card for entry 2006167
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| Coordinates | 2006167.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | MTNPH |
|---|---|
| Chemical name | 5-methylthiophenecarboxaldehyde-4-nitrophenylhydrazone monohydrate |
| Formula | C12 H13 N3 O3 S |
| Calculated formula | C12 H13 N3 O3 S |
| SMILES | s1c(ccc1C)/C=N/Nc1ccc(N(=O)=O)cc1.O |
| Title of publication | 5-Methylthiophene-2-carboxaldehyde 4-Nitrophenylhydrazone–Water (1/1) |
| Authors of publication | Wong, Man Shing; Gramlich, Volker; Pan, Feng; Bosshard, Christian; Günter, Peter |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 6 |
| Pages of publication | 757 - 759 |
| a | 9.844 ± 0.007 Å |
| b | 3.901 ± 0.003 Å |
| c | 17.245 ± 0.015 Å |
| α | 90° |
| β | 93.17 ± 0.06° |
| γ | 90° |
| Cell volume | 661.2 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0943 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for all reflections | 0.0815 |
| Weighted residual factors for significantly intense reflections | 0.0748 |
| Goodness-of-fit parameter for all reflections | 0.674 |
| Goodness-of-fit parameter for significantly intense reflections | 0.996 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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