Crystallography Open Database

Information card for entry 4335602

Preview

Coordinates	4335602.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H19 Cu N5 O4 S
Calculated formula	C13 H19 Cu N5 O4 S
SMILES	[Cu]1234SC(=N[N]3=Cc3[n]2c(ccc3)C[N]24CCC[C@H]2C(=O)O1)N.O.O
Title of publication	Copper(II) Complexes with Highly Water-Soluble l- and d-Proline-Thiosemicarbazone Conjugates as Potential Inhibitors of Topoisomerase IIα
Authors of publication	Felix Bacher; Éva A. Enyedy; Nóra V. Nagy; Antal Rockenbauer; Gabriella M. Bognár; Robert Trondl; Maria S. Novak; Erik Klapproth; Tamás Kiss; Vladimir B. Arion
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	8895 - 8908
a	7.49 ± 0.0001 Å
b	10.0006 ± 0.0001 Å
c	21.5284 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1612.57 ± 0.04 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0657
Weighted residual factors for all reflections included in the refinement	0.0687
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
179459 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/56.	4335602.cif
101537	2014-02-14	cif/ Adding structures of 4335602 via cif-deposit CGI script.	4335602.cif