Crystallography Open Database

Information card for entry 7207528

7207527 << 7207528 >> 7207529

Preview

Coordinates	7207528.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)
Formula	C16 H10 Cu N8 O8
Calculated formula	C16 H10 Cu N8 O8
SMILES	C1(=O)NC(=O)C(=C1C(=C=N[Cu]([OH2])(N=C=C(C1=C(C(=O)NC1=O)C#N)C#N)([OH2])([OH2])[OH2])C#N)C#N
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	6.9985 ± 0.0009 Å
b	8.0047 ± 0.0011 Å
c	9.5314 ± 0.0014 Å
α	88.986 ± 0.011°
β	68.71 ± 0.013°
γ	84.342 ± 0.013°
Cell volume	495 ± 0.13 Å³
Cell temperature	291 ± 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	0.0755
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
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.	7207528.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207528.cif
52029	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7207527, 7207528, 7207529, 7207530, 7207531, 7207532 via cif-deposit CGI script.	7207528.cif