Crystallography Open Database

Information card for entry 1500026

Preview

Coordinates	1500026.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Hexaacua cadmium(II) 4,5,6,7-tetrahydro-4-methyl-5,7-dioxo- -1,2,3-triazolo-[4,5-d]-pyrimidinate
Formula	C10 H20 Cd N10 O10
Calculated formula	C10 H20 Cd N10 O10
SMILES	[Cd]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O=C1N(C)c2nn[n-]c2C(=O)N1.O=C1N(C)c2nn[n-]c2C(=O)N1
Authors of publication	Carmen R. Maldonado; Miguel Quirós; Juan M. Salas; Antonio Rodríguez-Diéguez
Journal of publication	Inorganica Chimica Acta
Year of publication	2009
Journal volume	362
Pages of publication	1553 - 1558
a	6.811 ± 0.0008 Å
b	8.7316 ± 0.001 Å
c	8.9234 ± 0.001 Å
α	86.413 ± 0.002°
β	67.813 ± 0.002°
γ	87.315 ± 0.002°
Cell volume	490.27 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0256
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0638
Weighted residual factors for all reflections included in the refinement	0.064
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1500026.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1500026.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1500026.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	1500026.cif