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Information card for entry 2238856
Preview
| Coordinates | 2238856.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | 4-Hydroxy-3-methoxybenzaldehyde thiosemicarbazone |
|---|---|
| Chemical name | 4-Hydroxy-3-methoxybenzaldehyde thiosemicarbazone |
| Formula | C9 H11 N3 O2 S |
| Calculated formula | C9 H11 N3 O2 S |
| SMILES | COc1cc(/C=N/NC(=S)N)ccc1O |
| Title of publication | 4-Hydroxy-3-methoxybenzaldehyde thiosemicarbazone |
| Authors of publication | de Oliveira, Adriano Bof; Feitosa, Bárbara Regina Santos; Näther, Christian; Jess, Inke |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | o1861 |
| a | 4.5886 ± 0.0005 Å |
| b | 8.5213 ± 0.0011 Å |
| c | 13.9621 ± 0.0015 Å |
| α | 75.898 ± 0.013° |
| β | 87.669 ± 0.013° |
| γ | 77.58 ± 0.014° |
| Cell volume | 517.05 ± 0.11 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0447 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0957 |
| Weighted residual factors for all reflections included in the refinement | 0.1 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176798 (current) | 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. |
2238856.cif |
| 92140 | 2014-01-12 | cif/ Adding structures of 2238856 via cif-deposit CGI script. |
2238856.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.