Crystallography Open Database

Information card for entry 2206789

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Structure parameters

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)
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 F_obs	Yes

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