Crystallography Open Database

Information card for entry 7219220

7219219 << 7219220 >> 7219221

Preview

Coordinates	7219220.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H28 Cd N10 O10
Calculated formula	C26 H24 Cd N10 O8
SMILES	C12=C(N(C(=O)N(C1=O)C)C)O[Cd]1([N]2=O)([n]2c3ccccc3[nH]c2)([N](C2=C(N(C(=O)N(C2=O)C)C)O1)=O)[n]1c2ccccc2[nH]c1
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	27.5068 ± 0.0012 Å
b	27.5068 ± 0.0012 Å
c	24.343 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	15950.9 ± 1.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	167
Hermann-Mauguin space group symbol	R -3 c
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.0672
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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.	7219220.cif
129422	2015-01-07	cif/ Adding structures of 7219219, 7219220, 7219221 via cif-deposit CGI script.	7219220.cif