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Information card for entry 8105506
Preview
| Coordinates | 8105506.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H17 N3 S |
|---|---|
| Calculated formula | C12 H17 N3 S |
| SMILES | S=C(NC)N/N=C(\C)CCc1ccccc1 |
| Title of publication | Crystal structure of 3-methyl-1-[(E)-(4-phenylbutan-2-ylidene)amino]thiourea, C12H17N3S |
| Authors of publication | Tan, Ming Yueh; Kwong, Huey Chong; Crouse, Karen A.; Ravoof, Thahira B.S.A.; Tiekink, Edward R.T. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2020 |
| Journal volume | 235 |
| Journal issue | 6 |
| Pages of publication | 1503 - 1505 |
| a | 9.3084 ± 0.0019 Å |
| b | 7.9523 ± 0.0016 Å |
| c | 16.905 ± 0.003 Å |
| α | 90° |
| β | 92.26 ± 0.03° |
| γ | 90° |
| Cell volume | 1250.4 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 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 | 0.0357 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0889 |
| Weighted residual factors for all reflections included in the refinement | 0.0914 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276237 (current) | 2022-06-24 | cif/ Adding structures of 8105506 via cif-deposit CGI script. |
8105506.cif |
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Users of the data should acknowledge the original authors of the
structural data.