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Information card for entry 4516081
Preview
| Coordinates | 4516081.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H16 N4 |
|---|---|
| Calculated formula | C12 H16 N4 |
| SMILES | n1c([nH]nc1Cc1ccc(cc1)C)N(C)C |
| Title of publication | 3-Dialkylamino-1,2,4-triazoles via Zn<sup>II</sup>-Catalyzed Acyl Hydrazide-Dialkylcyanamide Coupling. |
| Authors of publication | Yunusova, Sevilya N.; Bolotin, Dmitrii S.; Suslonov, Vitalii V.; Vovk, Mikhail A.; Tolstoy, Peter M.; Kukushkin, Vadim Yu |
| Journal of publication | ACS omega |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 7 |
| Pages of publication | 7224 - 7234 |
| a | 8.6523 ± 0.0004 Å |
| b | 11.7604 ± 0.0007 Å |
| c | 12.8395 ± 0.0006 Å |
| α | 75.686 ± 0.004° |
| β | 82.561 ± 0.004° |
| γ | 71.602 ± 0.004° |
| Cell volume | 1199.33 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0657 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1277 |
| Weighted residual factors for all reflections included in the refinement | 0.1384 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516081.cif |
| 226095 | 2019-11-10 | cif/ Adding structures of 4516077, 4516078, 4516079, 4516080, 4516081, 4516082 via cif-deposit CGI script. |
4516081.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.