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Information card for entry 2312419
Preview
| Coordinates | 2312419.cif |
|---|---|
| Structure factors | 2312419.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(4-Methylphenyl)-3-(pyridin-2-yl)-5-(pyrimidin-2-yl)-1,2,4-triazole ethanol monosolvate |
|---|---|
| Formula | C20 H20 N6 O |
| Calculated formula | C20 H20 N6 O |
| 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 | 9.455 ± 0.008 Å |
| b | 9.628 ± 0.008 Å |
| c | 12.023 ± 0.01 Å |
| α | 69.506 ± 0.01° |
| β | 79.904 ± 0.012° |
| γ | 66.215 ± 0.011° |
| Cell volume | 937.4 ± 1.4 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 | 0.1087 |
| Residual factor for significantly intense reflections | 0.0627 |
| Weighted residual factors for significantly intense reflections | 0.1754 |
| Weighted residual factors for all reflections included in the refinement | 0.1974 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| 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. |
2312419.cif 2312419.hkl |
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Users of the data should acknowledge the original authors of the
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