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Information card for entry 2021698
Preview
| Coordinates | 2021698.cif |
|---|---|
| Structure factors | 2021698.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5,6-Bis(furan-2-yl)-3-(pyridin-2-yl)-1,2,4-triazine |
|---|---|
| Formula | C16 H10 N4 O2 |
| Calculated formula | C16 H10 N4 O2 |
| SMILES | o1c(c2nc(nnc2c2occc2)c2ncccc2)ccc1 |
| Title of publication | Spectral, structural and theoretical study of the effects of thiocyanato and dicyanamido ligands on the geometry of PbII complexes containing a triazinic ligand |
| Authors of publication | Marandi, Farzin; Moeini, Keyvan; Mardani, Zahra; Krautscheid, Harald |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 8 |
| a | 9.0313 ± 0.0005 Å |
| b | 10.2649 ± 0.0006 Å |
| c | 14.3901 ± 0.001 Å |
| α | 90° |
| β | 92.35 ± 0.008° |
| γ | 90° |
| Cell volume | 1332.92 ± 0.14 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 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 | 0.0517 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.0598 |
| Weighted residual factors for all reflections included in the refinement | 0.0629 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.79 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216788 (current) | 2019-07-06 | cif/ hkl/ Adding structures of 2021698, 2021699, 2021700 via cif-deposit CGI script. |
2021698.cif 2021698.hkl |
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Users of the data should acknowledge the original authors of the
structural data.