Crystallography Open Database

Information card for entry 1561876

Preview

Coordinates	1561876.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H11 Cl Cu N4 S2
Calculated formula	C13 H11 Cl Cu N4 S2
SMILES	[Cu]12([n]3c(C(=[N]2N=C(S1)SC)c1ncccc1)cccc3)Cl
Title of publication	Dithiocarbazate-Copper Complexes for Bioimaging and Treatment of Pancreatic Cancer.
Authors of publication	Gou, Yi; Chen, MeiRong; Li, Shanhe; Deng, JunGang; Li, Jinlong; Fang, GuiHua; Yang, Feng; Huang, GuoJin
Journal of publication	Journal of medicinal chemistry
Year of publication	2021
a	8.6462 ± 0.0014 Å
b	9.7989 ± 0.0015 Å
c	10.1011 ± 0.0018 Å
α	68.887 ± 0.005°
β	71.065 ± 0.005°
γ	82.137 ± 0.006°
Cell volume	755 ± 0.2 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1097
Residual factor for significantly intense reflections	0.0887
Weighted residual factors for significantly intense reflections	0.252
Weighted residual factors for all reflections included in the refinement	0.2749
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation wavelength	0.70932 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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