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Information card for entry 2312420
Preview
Coordinates | 2312420.cif |
---|---|
Structure factors | 2312420.hkl |
Original IUCr paper | HTML |
Chemical name | 4-Phenyl-3-(pyridin-2-yl)-5-(pyrimidin-2-yl)-1,2,4-triazole |
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Formula | C17 H12 N6 |
Calculated formula | C17 H12 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 | 8.5626 ± 0.0016 Å |
b | 18.701 ± 0.004 Å |
c | 19.024 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3046.3 ± 1.1 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 | 0.1252 |
Residual factor for significantly intense reflections | 0.05 |
Weighted residual factors for significantly intense reflections | 0.1115 |
Weighted residual factors for all reflections included in the refinement | 0.1349 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.918 |
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. |
2312420.cif 2312420.hkl |
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