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Information card for entry 2206789
Preview
Coordinates | 2206789.cif |
---|---|
Structure factors | 2206789.hkl |
Original IUCr paper | HTML |
Chemical name | Bis[4-benzoyl-5-methyl-2-phenyl-2H-pyrazol-3(4H)-onato- κ^2^O,O']bis(N,N-dimethylformamide-κO)cadmium(II) |
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Formula | C40 H40 Cd N6 O6 |
Calculated formula | C40 H40 Cd N6 O6 |
SMILES | c1(ccccc1)n1nc(c2c1O[Cd]1(Oc3n(c4ccccc4)nc(c3C(c3ccccc3)=[O]1)C)([O]=C2c1ccccc1)([O]=CN(C)C)[O]=CN(C)C)C |
Title of publication | Bis[4-benzoyl-5-methyl-2-phenyl-2<i>H</i>-pyrazol-3(4<i>H</i>)-onato-κ^2^<i>O</i>,<i>O</i>']bis(<i>N</i>,<i>N</i>-dimethylformamide-κ<i>O</i>)cadmium(II) |
Authors of publication | Xiao-Ping Shen; Ai-Hua Yuan |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2005 |
Journal volume | 61 |
Journal issue | 9 |
Pages of publication | m1714 - m1716 |
a | 10.4835 ± 0.0019 Å |
b | 9.4768 ± 0.0018 Å |
c | 18.66 ± 0.004 Å |
α | 90° |
β | 90.981 ± 0.004° |
γ | 90° |
Cell volume | 1853.6 ± 0.6 Å3 |
Cell temperature | 193 ± 2 K |
Ambient diffraction temperature | 193 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0744 |
Residual factor for significantly intense reflections | 0.0627 |
Weighted residual factors for significantly intense reflections | 0.1055 |
Weighted residual factors for all reflections included in the refinement | 0.1101 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
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/2206789.html
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Users of the data should acknowledge the original authors of the
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