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Information card for entry 2243556
Preview
| Coordinates | 2243556.cif |
|---|---|
| Structure factors | 2243556.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (Aqua-κ<i>O</i>)(methanol-κ<i>O</i>)[<i>N</i>-(2-oxidobenzylidene)threoninato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>']copper(II) |
|---|---|
| Formula | C12 H17 Cu N O6 |
| Calculated formula | C12 H17 Cu N O6 |
| SMILES | [Cu]12([N](=Cc3c(O2)cccc3)[C@H](C(=O)O1)[C@H](O)C)([OH2])[OH]C |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (aqua-κ<i>O</i>)(methanol-κ<i>O</i>)[<i>N</i>-(2-oxidobenzylidene)threoninato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>']copper(II) |
| Authors of publication | Katsuumi, Natsuki; Onami, Yuika; Pradhan, Sayantan; Haraguchi, Tomoyuki; Akitsu, Takashiro |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 9 |
| Pages of publication | 1539 - 1542 |
| a | 7.0614 ± 0.0004 Å |
| b | 11.0738 ± 0.0006 Å |
| c | 17.6541 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1380.49 ± 0.13 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0843 |
| Residual factor for significantly intense reflections | 0.0281 |
| Weighted residual factors for significantly intense reflections | 0.0643 |
| Weighted residual factors for all reflections included in the refinement | 0.0965 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.325 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243556.cif 2243556.hkl |
| 255740 | 2020-08-29 | cif/ hkl/ Adding structures of 2243556 via cif-deposit CGI script. |
2243556.cif 2243556.hkl |
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Users of the data should acknowledge the original authors of the
structural data.