Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020689
Preview
| Coordinates | 2020689.cif |
|---|---|
| Structure factors | 2020689.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 5-Methyl-<i>N</i>-(prop-2-en-1-yl)-1,3,4-thiadiazol-2-amine |
|---|---|
| Formula | C6 H9 N3 S |
| Calculated formula | C6 H9 N3 S |
| Title of publication | Ligand-forced dimerization of copper(I)‒olefin complexes bearing a 1,3,4-thiadiazole core |
| Authors of publication | Ardan, Bohdan; Kinzhybalo, Vasyl; Slyvka, Yurii; Shyyka, Olga; Luk`yanov, Mykhaylo; Lis, Tadeusz; Mys`kiv, Marian |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 1 |
| Pages of publication | 36 - 46 |
| a | 8.843 ± 0.003 Å |
| b | 17.485 ± 0.005 Å |
| c | 5.041 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 779.4 ± 0.6 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0492 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.0994 |
| Weighted residual factors for all reflections included in the refinement | 0.1045 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 191418 (current) | 2017-02-04 | cif/ Updating files of 2020689, 2020690, 2020691, 2020692, 2020693, 2020694 Original log message: Adding full bibliography for 2020689--2020694.cif. |
2020689.cif 2020689.hkl |
| 189010 | 2016-12-09 | cif/ hkl/ Adding structures of 2020689, 2020690, 2020691, 2020692, 2020693, 2020694 via cif-deposit CGI script. |
2020689.cif 2020689.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.