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Information card for entry 2022159
Preview
| Coordinates | 2022159.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Di-μ-methanolato-κ^4^<i>O</i>:<i>O</i>-bis[(8-methoxyquinoline-κ^2^<i>N</i>,<i>O</i>)(thiocyanato-κ<i>N</i>)copper(II)] |
|---|---|
| Formula | C24 H24 Cu2 N4 O4 S2 |
| Calculated formula | C24 H24 Cu2 N4 O4 S2 |
| SMILES | C[O]1c2cccc3ccc[n](c23)[Cu]21(N=C=S)[O](C)[Cu]1(N=C=S)([n]3cccc4cccc([O]1C)c34)[O]2C |
| Title of publication | Tracking the dissolution–recrystallization structural transformation (DRST) of copper(II) complexes: a combined crystallographic, mass spectrometric and DFT study |
| Authors of publication | Deng, Qian-Jun; Chen, Min; Chen, Dong-Chu; Long, Hang-Yu; Chen, Chang-Ai |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 7 |
| a | 7.505 ± 0.0011 Å |
| b | 7.9967 ± 0.0007 Å |
| c | 11.9102 ± 0.0019 Å |
| α | 76.112 ± 0.01° |
| β | 71.827 ± 0.014° |
| γ | 82.057 ± 0.009° |
| Cell volume | 657.73 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1272 |
| Residual factor for significantly intense reflections | 0.0836 |
| Weighted residual factors for significantly intense reflections | 0.2439 |
| Weighted residual factors for all reflections included in the refinement | 0.2719 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2022159.cif |
| 252976 | 2020-06-06 | cif/ hkl/ Adding structures of 2022158, 2022159 via cif-deposit CGI script. |
2022159.cif |
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Users of the data should acknowledge the original authors of the
structural data.