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Information card for entry 2244013
Preview
| Coordinates | 2244013.cif |
|---|---|
| Structure factors | 2244013.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | <i>N</i>,<i>N</i>-Di-<i>n</i>-butyl-<i>N</i>'-phenylthiourea |
|---|---|
| Formula | C15 H24 N2 S |
| Calculated formula | C15 H24 N2 S |
| SMILES | S=C(Nc1ccccc1)N(CCCC)CCCC |
| 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 | 25.5231 ± 0.0003 Å |
| b | 25.5231 ± 0.0003 Å |
| c | 12.6225 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 7121.03 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0335 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for significantly intense reflections | 0.0854 |
| Weighted residual factors for all reflections included in the refinement | 0.0866 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| 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. |
2244013.cif 2244013.hkl |
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Users of the data should acknowledge the original authors of the
structural data.