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Information card for entry 2022389
Preview
| Coordinates | 2022389.cif |
|---|---|
| Structure factors | 2022389.hkl |
| Original IUCr paper | HTML |
| Chemical name | Dichlorido[3,5-dimethyl-1-(pyridin-2-yl-κ<i>N</i>)-1<i>H</i>-pyrazole-κ<i>N</i>^2^]zinc(II) |
|---|---|
| Formula | C10 H11 Cl2 N3 Zn |
| Calculated formula | C10 H11 Cl2 N3 Zn |
| SMILES | [Zn]1(Cl)(Cl)[n]2n(c3[n]1cccc3)c(cc2C)C |
| Title of publication | Zinc(II) and nickel(II) complexes of 3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazole: relationship between fluorescence and crystal packing |
| Authors of publication | Małecka, Magdalena; Kusz, Joachim; Mayer, Peter; Sobiesiak, Marta; Budzisz, Elzbieta |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 7 |
| a | 7.4115 ± 0.0004 Å |
| b | 8.5345 ± 0.0004 Å |
| c | 10.779 ± 0.0005 Å |
| α | 89.682 ± 0.004° |
| β | 72.145 ± 0.005° |
| γ | 71.405 ± 0.005° |
| Cell volume | 611.87 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0268 |
| Residual factor for significantly intense reflections | 0.0236 |
| Weighted residual factors for significantly intense reflections | 0.0642 |
| Weighted residual factors for all reflections included in the refinement | 0.0671 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| 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 |
|---|---|---|---|
| 266253 (current) | 2021-06-08 | cif/ hkl/ Adding structures of 2022389, 2022390 via cif-deposit CGI script. |
2022389.cif 2022389.hkl |
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Users of the data should acknowledge the original authors of the
structural data.