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Information card for entry 2221222
Preview
Coordinates | 2221222.cif |
---|---|
Structure factors | 2221222.hkl |
Original IUCr paper | HTML |
Chemical name | Bis(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)(pyridine-2,6- dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)copper(II) |
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Formula | C17 H19 Cu N5 O4 |
Calculated formula | C17 H19 Cu N5 O4 |
SMILES | [Cu]12(OC(=O)c3[n]2c(ccc3)C(=O)O1)([n]1[nH]c(cc1C)C)[n]1[nH]c(cc1C)C |
Title of publication | Bis(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)copper(II) |
Authors of publication | Lin, Yuan-Yuan; Yu, Yan-Ping; Liu, Bing-Xin; Zhang, Liang-Jun |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 3 |
Pages of publication | m279 |
a | 8.4572 ± 0.0012 Å |
b | 8.5083 ± 0.0012 Å |
c | 13.942 ± 0.002 Å |
α | 72.986 ± 0.002° |
β | 85.5 ± 0.002° |
γ | 66.76 ± 0.002° |
Cell volume | 880.7 ± 0.2 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0556 |
Residual factor for significantly intense reflections | 0.0438 |
Weighted residual factors for significantly intense reflections | 0.0986 |
Weighted residual factors for all reflections included in the refinement | 0.1055 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2221222.html
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Users of the data should acknowledge the original authors of the
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