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Information card for entry 2312421
Preview
| Coordinates | 2312421.cif |
|---|---|
| Structure factors | 2312421.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(4-Bromophenyl)-3-(pyridin-2-yl)-5-(pyrimidin-2-yl)-1,2,4-triazole |
|---|---|
| Formula | C17 H11 Br N6 |
| Calculated formula | C17 H11 Br N6 |
| SMILES | Brc1ccc(n2c(nnc2c2ncccn2)c2ncccc2)cc1 |
| 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 | 8.551 ± 0.0013 Å |
| b | 9.4214 ± 0.0015 Å |
| c | 11.5813 ± 0.0018 Å |
| α | 85.894 ± 0.002° |
| β | 70.776 ± 0.002° |
| γ | 65.64 ± 0.002° |
| Cell volume | 800.3 ± 0.2 Å3 |
| Cell temperature | 293.15 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.051 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0958 |
| Weighted residual factors for all reflections included in the refinement | 0.1005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2312421.cif 2312421.hkl |
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Users of the data should acknowledge the original authors of the
structural data.