Crystallography Open Database

Information card for entry 4336547

Preview

Coordinates	4336547.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H0.25 Cl N3 Ru S
Calculated formula	C30 H30 Cl N3 Ru S
SMILES	[Ru]123456(Cl)(SC(Nc7ccccc7)=N[N]1=C(c1ccccc1)c1ccccc1)[c]1([cH]6[cH]5[c]4([cH]3[cH]21)C(C)C)C
Title of publication	Synthesis, Characterization, and Anticancer Activity of a Series of Ketone-N4-Substituted Thiosemicarbazones and Their Ruthenium(II) Arene Complexes
Authors of publication	Wei Su; Quanquan Qian; Peiyuan Li; Xiaolin Lei; Qi Xiao; Shan Huang; Chusheng Huang; Jianguo Cui
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	12440 - 12449
a	10.436 ± 0.0004 Å
b	18.1288 ± 0.0006 Å
c	14.6373 ± 0.0005 Å
α	90°
β	96.078 ± 0.003°
γ	90°
Cell volume	2753.7 ± 0.17 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0452
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0706
Weighted residual factors for all reflections included in the refinement	0.0762
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179468 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/65.	4336547.cif
102551	2014-02-21	cif/ Adding structures of 4336547 via cif-deposit CGI script.	4336547.cif