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Information card for entry 2243246
Preview
| Coordinates | 2243246.cif |
|---|---|
| Structure factors | 2243246.hkl |
| Original IUCr paper | HTML |
| Formula | C12 H15 N3 O5 S |
|---|---|
| Calculated formula | C12 H15 N3 O5 S |
| SMILES | S=C(N(CCO)CCO)NC(=O)c1ccc(N(=O)=O)cc1 |
| Title of publication | 3,3-Bis(2-hydroxyethyl)-1-(4-nitrobenzoyl)thiourea: crystal structure, Hirshfeld surface analysis and computational study |
| Authors of publication | Tan, Sang Loon; Jotani, Mukesh M.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 2 |
| Pages of publication | 155 - 161 |
| a | 7.4203 ± 0.0002 Å |
| b | 10.3241 ± 0.0003 Å |
| c | 18.4191 ± 0.0006 Å |
| α | 90° |
| β | 95.471 ± 0.002° |
| γ | 90° |
| Cell volume | 1404.62 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0491 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0867 |
| Weighted residual factors for all reflections included in the refinement | 0.0933 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246741 (current) | 2020-01-11 | cif/ hkl/ Adding structures of 2243246 via cif-deposit CGI script. |
2243246.cif 2243246.hkl |
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Users of the data should acknowledge the original authors of the
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