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Information card for entry 2021769
Preview
| Coordinates | 2021769.cif |
|---|---|
| Structure factors | 2021769.hkl |
| Original IUCr paper | HTML |
| Chemical name | (Ethanol-κ<i>O</i>)bis(nitrato-κ<i>O</i>)[5-phenyl-3-(pyridin-2-yl-κ<i>N</i>)-1,2,4-triazine-κ<i>N</i>^2^]copper(II) |
|---|---|
| Formula | C16 H16 Cu N6 O7 |
| Calculated formula | C16 H16 Cu N6 O7 |
| SMILES | c1cccc2c3[n]([Cu]([n]12)(ON(=O)=O)(ON(=O)=O)[OH]CC)ncc(c1ccccc1)n3 |
| Title of publication | Coordination of a triazine ligand with Cu^II^ and Ag^I^ investigated by spectral, structural, theoretical and docking studies |
| Authors of publication | Marandi, Farzin; Moeini, Keyvan; Krautscheid, Harald |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 10 |
| a | 18.8929 ± 0.0004 Å |
| b | 12.8744 ± 0.0002 Å |
| c | 8.4047 ± 0.0002 Å |
| α | 90° |
| β | 110.904 ± 0.002° |
| γ | 90° |
| Cell volume | 1909.76 ± 0.07 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0278 |
| Residual factor for significantly intense reflections | 0.0275 |
| Weighted residual factors for significantly intense reflections | 0.0776 |
| Weighted residual factors for all reflections included in the refinement | 0.0778 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 1.54186 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218079 (current) | 2019-09-08 | cif/ hkl/ Adding structures of 2021769, 2021770 via cif-deposit CGI script. |
2021769.cif 2021769.hkl |
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Users of the data should acknowledge the original authors of the
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