Crystallography Open Database

Information card for entry 7223556

Preview

Coordinates	7223556.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16.33333 Cl N6 O3.66667
Calculated formula	C12 H16.3333 Cl N6 O3.66667
SMILES	c1(ccc(cc1)/N=N/C1=C([O-])NC(=O)NC1=O)Cl.C(C[NH3+])N.O
Title of publication	DNA and BSA Binding, Anticancer and Antimicrobial Properties of Co(II), Co(II/III), Cu(II) and Ag(I) Complexes of Arylhydrazones of Barbituric Acid
Authors of publication	Palmucci, Jessica; Mahmudov, Kamran T.; Guedes da Silva, M. Fátima C.; Marchetti, Fabio; Pettinari, Claudio; Petrelli, Dezemona; Vitali, Luca A.; Quassinti, Luana; Bramucci, Massimo; Lupidi, Giulio; Pombeiro, Armando J. L.
Journal of publication	RSC Adv.
Year of publication	2015
a	10.4057 ± 0.0003 Å
b	21.2989 ± 0.0006 Å
c	21.0249 ± 0.0006 Å
α	90°
β	100.811 ± 0.001°
γ	90°
Cell volume	4577 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1088
Residual factor for significantly intense reflections	0.0857
Weighted residual factors for significantly intense reflections	0.2288
Weighted residual factors for all reflections included in the refinement	0.2558
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
192220 (current)	2017-02-17	cif/7 Fixing Z values and formulae	7223556.cif
171625	2015-12-19	cif/ Adding structures of 7223556, 7223557, 7223558 via cif-deposit CGI script.	7223556.cif