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Information card for entry 2242295
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| Coordinates | 2242295.cif |
|---|---|
| Structure factors | 2242295.hkl |
| Original IUCr paper | HTML |
| Common name | <i>N</i>-(4-Hydroxybenzyl)acetone thiosemicarbazone |
|---|---|
| Formula | C11 H15 N3 O S |
| Calculated formula | C11 H15 N3 O S |
| SMILES | CC(=N\NC(=S)NCc1ccc(O)cc1)\C |
| Title of publication | Crystal structure of <i>N</i>-(4-hydroxybenzyl)acetone thiosemicarbazone |
| Authors of publication | Argibay-Otero, Saray; Vázquez-López, Ezequiel M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 9 |
| Pages of publication | 1382 - 1384 |
| a | 8.2799 ± 0.0008 Å |
| b | 8.9169 ± 0.0009 Å |
| c | 9.7451 ± 0.001 Å |
| α | 104.597 ± 0.003° |
| β | 112.569 ± 0.003° |
| γ | 105.22 ± 0.003° |
| Cell volume | 588.7 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0398 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0781 |
| Weighted residual factors for all reflections included in the refinement | 0.0824 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199969 (current) | 2017-08-26 | cif/ hkl/ Adding structures of 2242295 via cif-deposit CGI script. |
2242295.cif 2242295.hkl |
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Users of the data should acknowledge the original authors of the
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