Crystallography Open Database

Information card for entry 7207530

7207529 << 7207530 >> 7207531

Preview

Coordinates	7207530.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tetraaquabis(3-cyano-4-dicyanomethylene-5-oxo-4,5-dihydro-1H-pyrrol-2- olato)copper(II) hydrate
Formula	C16 H12 Cu N8 O9
Calculated formula	C16 H12 Cu N8 O9
SMILES	[Cu]([OH2])([OH2])(N=C=C1C(=O)NC(=O)C1=C(C#N)C#N)N=C=C1C(C(=O)NC1=O)=C(C#N)C#N.O.O.O
Title of publication	The luminescent properties of structures built from 3-cyano-4-dicyanomethylene-5-oxo-4,5-dihydro-1H-pyrrole-2-olate and copper(I,II) cations
Authors of publication	Gurskiy, Stanislav I.; Tafeenko, Viktor A.
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	8
Pages of publication	2721
a	6.753 ± 0.001 Å
b	11.707 ± 0.002 Å
c	14.382 ± 0.002 Å
α	103.56 ± 0.01°
β	97.73 ± 0.01°
γ	101.01 ± 0.01°
Cell volume	1065.6 ± 0.3 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 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	0.0922
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1331
Weighted residual factors for all reflections included in the refinement	0.1533
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180406 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/75.	7207530.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207530.cif
52029	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7207527, 7207528, 7207529, 7207530, 7207531, 7207532 via cif-deposit CGI script.	7207530.cif