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Information card for entry 2244011
Preview
| Coordinates | 2244011.cif |
|---|---|
| Structure factors | 2244011.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | <i>N</i>,<i>N</i>,<i>N</i>'-Tribenzylthiourea |
|---|---|
| Formula | C22 H22 N2 S |
| Calculated formula | C22 H22 N2 S |
| SMILES | S=C(NCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 |
| Title of publication | Crystal structures of three <i>N</i>,<i>N</i>,<i>N</i>'-trisubstituted thioureas for reactivity-controlled nanocrystal synthesis |
| Authors of publication | Dhaene, Evert; Van Driessche, Isabel; De Buysser, Klaartje; Van Hecke, Kristof |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 2 |
| a | 11.2378 ± 0.0004 Å |
| b | 14.7792 ± 0.0005 Å |
| c | 11.3165 ± 0.0005 Å |
| α | 90° |
| β | 102.042 ± 0.003° |
| γ | 90° |
| Cell volume | 1838.15 ± 0.12 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| 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 | 0.0465 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1186 |
| Weighted residual factors for all reflections included in the refinement | 0.123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272053 (current) | 2022-01-15 | cif/ hkl/ Adding structures of 2244011, 2244012, 2244013 via cif-deposit CGI script. |
2244011.cif 2244011.hkl |
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Users of the data should acknowledge the original authors of the
structural data.