Crystallography Open Database

Information card for entry 1561878

Preview

Coordinates	1561878.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H22 Br3 Cu3 N8 S4
Calculated formula	C26 H22 Br3 Cu3 N8 S4
SMILES	Br[Cu]12SC(=N[N]2=C(c2[n]1cccc2)c1[n]([Cu](Br)[n]2ccccc2C2=[N]3[Cu](Br)(SC(=N3)SC)[n]3c2cccc3)cccc1)SC
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	10.7395 ± 0.0011 Å
b	16.0006 ± 0.0014 Å
c	18.9882 ± 0.0016 Å
α	90°
β	96.286 ± 0.007°
γ	90°
Cell volume	3243.3 ± 0.5 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0784
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	1.122
Diffraction radiation wavelength	0.70932 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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