Crystallography Open Database

Information card for entry 4336546

Preview

Coordinates	4336546.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H0.5 Cl5 N3 Ru S
Calculated formula	C26 H30 Cl5 N3 Ru S
SMILES	[Ru]123456(Cl)([S]=C(N[N]1=C(C)c1ccccc1)Nc1ccccc1)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C(C)C)C.[Cl-].ClC(Cl)Cl
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	9.9199 ± 0.0004 Å
b	11.3989 ± 0.0005 Å
c	13.7623 ± 0.0005 Å
α	90.441 ± 0.003°
β	104.198 ± 0.003°
γ	94.091 ± 0.004°
Cell volume	1504.29 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0484
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4336546.cif
102550	2014-02-21	cif/ Adding structures of 4336546 via cif-deposit CGI script.	4336546.cif