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Information card for entry 2022395
Preview
| Coordinates | 2022395.cif |
|---|---|
| Structure factors | 2022395.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aquabromidobis[4-methyl-7-(pyrazin-2-yl)-3<i>H</i>-[1,2,4]triazolo[3,2-<i>c</i>][1,2,4]triazole]copper(II) bromide trihydrate |
|---|---|
| Formula | C16 H22 Br2 Cu N14 O4 |
| Calculated formula | C16 H22 Br2 Cu N14 O4 |
| SMILES | c12cncc[n]2[Cu]2([n]3c1n1c(n3)[nH]c(C)n1)([n]1c(c3cncc[n]23)n2c(n1)[nH]c(C)n2)([OH2])Br.O.O.O.[Br-] |
| Title of publication | Stabilization of an elusive tautomer by metal coordination |
| Authors of publication | Parisi, Emmanuele; Centore, Roberto |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 7 |
| a | 11.062 ± 0.004 Å |
| b | 8.369 ± 0.003 Å |
| c | 27.406 ± 0.006 Å |
| α | 90° |
| β | 92.44 ± 0.03° |
| γ | 90° |
| Cell volume | 2534.9 ± 1.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0374 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.0781 |
| Weighted residual factors for all reflections included in the refinement | 0.0808 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266663 (current) | 2021-06-24 | cif/ hkl/ Adding structures of 2022395, 2022396 via cif-deposit CGI script. |
2022395.cif 2022395.hkl |
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Users of the data should acknowledge the original authors of the
structural data.