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Information card for entry 2021590
Preview
| Coordinates | 2021590.cif |
|---|---|
| Structure factors | 2021590.hkl |
| Original IUCr paper | HTML |
| Chemical name | (Benzoato-κ^2^<i>O</i>,<i>O</i>')[(<i>E</i>)-2-({[2-(diethylamino)ethyl]imino}methyl)phenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>]copper(II) dihydrate |
|---|---|
| Formula | C20 H28 Cu N2 O5 |
| Calculated formula | C20 H28 Cu N2 O5 |
| SMILES | [Cu]123([N](=Cc4c(O1)cccc4)CC[N]3(CC)CC)OC(=[O]2)c1ccccc1.O.O |
| Title of publication | The crystal and molecular structures of three copper-containing complexes and their activities in mimicking galactose oxidase |
| Authors of publication | Dimeska, Roza; Wikaira, Jan; Mockler, Garry M.; Butcher, Ray J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 5 |
| Pages of publication | 538 - 544 |
| a | 11.2427 ± 0.0003 Å |
| b | 10.1287 ± 0.0002 Å |
| c | 17.7683 ± 0.0003 Å |
| α | 90° |
| β | 92.501 ± 0.002° |
| γ | 90° |
| Cell volume | 2021.42 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0415 |
| Residual factor for significantly intense reflections | 0.0283 |
| Weighted residual factors for significantly intense reflections | 0.0694 |
| Weighted residual factors for all reflections included in the refinement | 0.0756 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215664 (current) | 2019-06-03 | cif/ Updating files of 2021590, 2021591, 2021592 Original log message: Adding full bibliography for 2021590--2021592.cif. |
2021590.cif 2021590.hkl |
| 214610 | 2019-04-12 | cif/ hkl/ Adding structures of 2021590, 2021591, 2021592 via cif-deposit CGI script. |
2021590.cif 2021590.hkl |
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Users of the data should acknowledge the original authors of the
structural data.