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Information card for entry 2214488
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| Coordinates | 2214488.cif |
|---|---|
| Structure factors | 2214488.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(4-Nitrobenzoyl)-3-phenylthiourea |
|---|---|
| Formula | C14 H11 N3 O3 S |
| Calculated formula | C14 H11 N3 O3 S |
| SMILES | S=C(NC(=O)c1ccc(N(=O)=O)cc1)Nc1ccccc1 |
| Title of publication | 1-(4-Nitrobenzoyl)-3-phenylthiourea |
| Authors of publication | Saeed, Aamer; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2007 |
| Journal volume | 63 |
| Journal issue | 8 |
| Pages of publication | o3553 - o3553 |
| a | 8.266 ± 0.001 Å |
| b | 12.1458 ± 0.0009 Å |
| c | 13.6687 ± 0.0016 Å |
| α | 90° |
| β | 92.651 ± 0.01° |
| γ | 90° |
| Cell volume | 1370.8 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0423 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0823 |
| Weighted residual factors for all reflections included in the refinement | 0.0863 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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