Crystallography Open Database

Information card for entry 1551518

Preview

Coordinates	1551518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H72 N28 S8 Zn4
Calculated formula	C52 H72 N28 S8 Zn4
SMILES	C1(=[N]2N=C(NC)S[Zn]342[n]2c1cccc2C(=[N]1NC(=[S][Zn]251[n]1c(C(=[N]3NC(=[S]4)NC)C)cccc1C(=[N]2N=C(NC)S5)C)NC)C)C.C1(=[N]2[Zn]345([n]6c1cccc6C(C)=[N]1NC(=[S][Zn]61[S]=C(N[N]6=C(C)c1[n]3c(C(=[N]4N=C(S5)NC)C)ccc1)NC)NC)SC(=N2)NC)C
Title of publication	Anticancer and biological properties of a Zn-2,6-diacetylpyridine bis(thiosemicarbazone) complex.
Authors of publication	Yu, Ping; Deng, Jungang; Cai, Jinhua; Zhang, Zhenlei; Zhang, Juzheng; Hamid Khan, Muhammad; Liang, Hong; Yang, Feng
Journal of publication	Metallomics : integrated biometal science
Year of publication	2019
Journal volume	11
Journal issue	8
Pages of publication	1372 - 1386
a	15.137 ± 0.003 Å
b	16.265 ± 0.003 Å
c	28.91 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	7118 ± 2 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0976
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1733
Weighted residual factors for all reflections included in the refinement	0.1975
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
224652 (current)	2019-11-08	cif/ Updating files of 1551516, 1551517, 1551518, 1551519, 1551520 Original log message: Adding full bibliography for 1551516--1551520.cif.	1551518.cif
216132	2019-06-20	cif/ Adding structures of 1551516, 1551517, 1551518, 1551519, 1551520 via cif-deposit CGI script.	1551518.cif