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Information card for entry 2022158
Preview
| Coordinates | 2022158.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(8-methoxyquinoline-κ^2^<i>N</i>,<i>O</i>)bis(thiocyanato-κ<i>N</i>)copper(II) |
|---|---|
| Formula | C22 H18 Cu N4 O2 S2 |
| Calculated formula | C22 H18 Cu N4 O2 S2 |
| SMILES | c1c2c3[n](ccc2)[Cu]2(N=C=S)(N=C=S)([n]4c5c(cccc5ccc4)[O]2C)[O](C)c3cc1 |
| 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 | 9.794 ± 0.0003 Å |
| b | 9.794 ± 0.0003 Å |
| c | 19.8673 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1650.4 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 154 |
| Hermann-Mauguin space group symbol | P 32 2 1 |
| Hall space group symbol | P 32 2" |
| Residual factor for all reflections | 0.0645 |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for significantly intense reflections | 0.1408 |
| Weighted residual factors for all reflections included in the refinement | 0.1487 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.113 |
| Diffraction radiation probe | x-ray |
| 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. |
2022158.cif |
| 252976 | 2020-06-06 | cif/ hkl/ Adding structures of 2022158, 2022159 via cif-deposit CGI script. |
2022158.cif |
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.
Users of the data should acknowledge the original authors of the
structural data.