Crystallography Open Database

Information card for entry 1558816

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Structure parameters

Chemical name	Bis(3,5-dinitrobenzoato-κ<i>O</i>)bis(ethane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')cadmium(II)
Formula	C18 H22 Cd N8 O12
Calculated formula	C18 H22 Cd N8 O12
SMILES	[Cd]12([NH2]CC[NH2]1)([NH2]CC[NH2]2)(OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O
Title of publication	Bis(3,5-dinitrobenzoato-κ<i>O</i>)bis(ethane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')cadmium(II)
Authors of publication	Ibragimov, Avazbek
Journal of publication	IUCrData
Year of publication	2020
Journal volume	5
Journal issue	7
Pages of publication	x200843
a	7.191 ± 0.005 Å
b	8.698 ± 0.005 Å
c	10.987 ± 0.005 Å
α	112.289 ± 0.005°
β	92.827 ± 0.005°
γ	101.656 ± 0.005°
Cell volume	616.7 ± 0.6 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 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	0.0342
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.0864
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558816.cif 1558816.hkl
255165	2020-08-07	cif/ hkl/ Adding structures of 1558816 via cif-deposit CGI script.	1558816.cif 1558816.hkl