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Information card for entry 2021681
Preview
| Coordinates | 2021681.cif |
|---|---|
| Structure factors | 2021681.hkl |
| Original IUCr paper | HTML |
| Chemical name | Trichlorido[(2-hydroxyethyl)({2-[(pyridin-2-ylmethylidene)amino]ethyl})azanium]copper(II) monohydrate |
|---|---|
| Formula | C10 H18 Cl3 Cu N3 O2 |
| Calculated formula | C10 H18 Cl3 Cu N3 O2 |
| SMILES | [Cu]1(Cl)(Cl)(Cl)[n]2c(C=[N]1CC[NH2+]CCO)cccc2.O |
| Title of publication | Reaction of 2-[(2-aminoethyl)amino]ethanol with pyridine-2-carbaldehyde and complexation of the products with Cu^II^ and Cd^II^ along with docking studies |
| Authors of publication | Mardani, Zahra; Hakimi, Mohammad; Moeini, Keyvan; Mohr, Fabian |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 7 |
| a | 7.1296 ± 0.0002 Å |
| b | 6.9197 ± 0.0003 Å |
| c | 30.0061 ± 0.0011 Å |
| α | 90° |
| β | 91.066 ± 0.003° |
| γ | 90° |
| Cell volume | 1480.09 ± 0.09 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0719 |
| Residual factor for significantly intense reflections | 0.0677 |
| Weighted residual factors for significantly intense reflections | 0.1443 |
| Weighted residual factors for all reflections included in the refinement | 0.1459 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.379 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216136 (current) | 2019-06-20 | cif/ hkl/ Adding structures of 2021681, 2021682 via cif-deposit CGI script. |
2021681.cif 2021681.hkl |
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Users of the data should acknowledge the original authors of the
structural data.