Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2312424
Preview
| Coordinates | 2312424.cif |
|---|---|
| Structure factors | 2312424.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(4-Methylphenyl)-3-(pyridin-2-yl)-5-(pyrimidin-2-yl)-1,2,4-triazole |
|---|---|
| Formula | C18 H14 N6 |
| Calculated formula | C18 H14 N6 |
| Title of publication | Syntheses, crystal structures and intermolecular interactions of six novel pyrimidin-2-yl-substituted triaryltriazoles. |
| Authors of publication | Song, Huijie; Peng, Ri; Zuo, Yi; Wang, Tao; Zhu, Dunru |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 4 |
| a | 15.7069 ± 0.001 Å |
| b | 11.8266 ± 0.0011 Å |
| c | 17.5763 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3265 ± 0.4 Å3 |
| Cell temperature | 293.15 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0843 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.1435 |
| Weighted residual factors for all reflections included in the refinement | 0.157 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 290475 (current) | 2024-03-13 | cif/ hkl/ Adding structures of 2312419, 2312420, 2312421, 2312422, 2312423, 2312424 via cif-deposit CGI script. |
2312424.cif 2312424.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.