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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 |
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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 |
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The link is: https://www.crystallography.net/2021590.html
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Users of the data should acknowledge the original authors of the
structural data.