Crystallography Open Database

Information card for entry 7219221

7219220 << 7219221 >> 7219222

Preview

Coordinates	7219221.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H30 Cd N8 O12
Calculated formula	C22 H30 Cd N8 O12
SMILES	c1cccc[n]1[Cd]([OH2])([OH2])([n]1ccccc1)([OH2])[OH2].C1(N=O)C(=O)N(C(=O)N(C)C=1[O-])C.C1(N=O)C(=O)N(C(=O)N(C)C=1[O-])C
Title of publication	Cadmium(II) complexes containing N,N´-dimethylvioluric acid as ligand or counteranion: Synthesis, characterization, crystal structures and DFT study
Authors of publication	Frontera, Antonio; Banik, Rupak; Roy, Subhadip; Bauza, Antonio; Das, Subrata
Journal of publication	RSC Adv.
Year of publication	2015
a	8.4597 ± 0.0005 Å
b	9.1787 ± 0.0005 Å
c	10.2999 ± 0.0006 Å
α	88.351 ± 0.002°
β	85.19 ± 0.002°
γ	62.638 ± 0.002°
Cell volume	707.75 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0233
Residual factor for significantly intense reflections	0.0231
Weighted residual factors for significantly intense reflections	0.0644
Weighted residual factors for all reflections included in the refinement	0.0646
Goodness-of-fit parameter for all reflections included in the refinement	1.218
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180523 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/92.	7219221.cif
129422	2015-01-07	cif/ Adding structures of 7219219, 7219220, 7219221 via cif-deposit CGI script.	7219221.cif