Crystallography Open Database

Information card for entry 1508917

Preview

Coordinates	1508917.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H54 Cl2 Cu2 N12 S4
Calculated formula	C49 H54 Cl2 Cu2 N12 S4
SMILES	[Cu]123[N](N=C(S2)N2CCCC2)=C(C(=[N]3N=C(S1)N1CCCC1)c1ccccc1)c1ccccc1.ClCCl
Title of publication	In Vitro and in Vivo Anticancer Activity of Copper Bis(thiosemicarbazone) Complexes.
Authors of publication	Palanimuthu, Duraippandi; Shinde, Sridevi Vijay; Somasundaram, Kumaravel; Samuelson, Ashoka G.
Journal of publication	Journal of medicinal chemistry
Year of publication	2013
Journal volume	56
Journal issue	3
Pages of publication	722 - 734
a	15.1825 ± 0.0009 Å
b	11.7338 ± 0.0006 Å
c	29.6982 ± 0.0017 Å
α	90°
β	100.534 ± 0.004°
γ	90°
Cell volume	5201.5 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1208
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.138
Weighted residual factors for all reflections included in the refinement	0.1587
Goodness-of-fit parameter for all reflections included in the refinement	1
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508917.cif
75475	2013-03-10	cif/ Adding structures of 1508916, 1508917, 1508918 via cif-deposit CGI script.	1508917.cif