Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242299
Preview
| Coordinates | 2242299.cif |
|---|---|
| Structure factors | 2242299.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Amino-3-(thiophen-3-ylmethyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
|---|---|
| Formula | C7 H8 N4 S2 |
| Calculated formula | C7 H8 N4 S2 |
| Title of publication | Crystal structure of 4-amino-3-(thiophen-3-ylmethyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
| Authors of publication | Vu Quoc, Trung; Nguyen Ngoc, Linh; Do Truc, Vy; Duong Khanh, Linh; Ha Manh, Hung; Thang Pham, Chien; Van Meervelt, Luc |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 9 |
| Pages of publication | 1389 - 1392 |
| a | 7.6904 ± 0.0004 Å |
| b | 13.0429 ± 0.0007 Å |
| c | 9.022 ± 0.0004 Å |
| α | 90° |
| β | 90.081 ± 0.002° |
| γ | 90° |
| Cell volume | 904.95 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0313 |
| Residual factor for significantly intense reflections | 0.0274 |
| Weighted residual factors for significantly intense reflections | 0.0693 |
| Weighted residual factors for all reflections included in the refinement | 0.0713 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 200063 (current) | 2017-09-01 | cif/ hkl/ Adding structures of 2242299 via cif-deposit CGI script. |
2242299.cif 2242299.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.