Crystallography Open Database

Information card for entry 7222359

Preview

Coordinates	7222359.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 Cu N6 O8
Calculated formula	C13 H18 Cu N6 O8
SMILES	c12ccccc1[N]1=NC3C(=O)NC(=O)NC=3O[Cu]1([n]1cc[nH]c1)O2.O.O.O.O
Title of publication	Arylhydrazones of Barbituric Acid: synthesis, coordination ability and catalytic activity of their CoII/III and CuII complexes toward peroxidative oxidation of alkanes
Authors of publication	Palmucci, Jessica; Mahmudov, Kamran T.; Guedes da Silva, M. Fátima C.; Martins, Luísa Margarida; Marchetti, Fabio; Pettinari, Claudio; Pombeiro, Armando J. L.
Journal of publication	RSC Adv.
Year of publication	2015
a	7.7709 ± 0.0009 Å
b	9.7428 ± 0.0014 Å
c	12.4498 ± 0.0015 Å
α	80.753 ± 0.006°
β	73.757 ± 0.006°
γ	75.927 ± 0.007°
Cell volume	873.4 ± 0.2 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	0.0597
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
159058 (current)	2015-09-30	cif/ Adding structures of 7222358, 7222359, 7222360, 7222361, 7222362, 7222363 via cif-deposit CGI script.	7222359.cif