Crystallography Open Database

Information card for entry 1508918

Preview

Coordinates	1508918.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H24 Cu N6 S2
Calculated formula	C14 H22 Cu N6 S2
SMILES	[Cu]123SC(=N[N]3=C(C(=[N]2N=C(S1)N1CCCC1)C)C)N1CCCC1
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	7.58 ± 0.005 Å
b	12.83 ± 0.005 Å
c	18.298 ± 0.005 Å
α	98.489 ± 0.005°
β	99.605 ± 0.005°
γ	91.102 ± 0.005°
Cell volume	1733.6 ± 1.4 Å³
Cell temperature	293 ± 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	0.1684
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1362
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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.	1508918.cif
86281	2013-05-21	smi/1 Adding SMILES of miscelaneous compounds in subdir 1	1508918.cif
75475	2013-03-10	cif/ Adding structures of 1508916, 1508917, 1508918 via cif-deposit CGI script.	1508918.cif