Crystallography Open Database

Information card for entry 1546742

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Structure parameters

Formula	C26 H40 F6 N8 O3 P Ru
Calculated formula	C26 H40 F6 N8 O3 P Ru
SMILES	[Ru]123(Oc4c(C=[N]2[C@@H]2CCCC[C@H]2[N]3=Cc2ccccc2O1)cccc4)([NH]=C(N)N)[NH]=C(N)N.[P](F)(F)(F)(F)(F)[F-].O(CC)CC.[Ru]123(Oc4c(C=[N]2[C@H]2CCCC[C@@H]2[N]3=Cc2ccccc2O1)cccc4)([NH]=C(N)N)[NH]=C(N)N.[P](F)(F)(F)(F)(F)[F-].O(CC)CC
Title of publication	Cytotoxic (Salen)ruthenium(III) Anticancer Complexes Exhibit Different Modes of Cell Death Directed by Axial Ligands
Authors of publication	Li, Cai; Ip, Kwok-Wa; Man, Wai-Lun; Song, Dan; He, Ming-Liang; Yiu, Shek-Man; Lau, Tai-Chu; ZHU, Guangyu
Journal of publication	Chem. Sci.
Year of publication	2017
a	14.1727 ± 0.0004 Å
b	16.5751 ± 0.0004 Å
c	14.5768 ± 0.0004 Å
α	90°
β	110.762 ± 0.003°
γ	90°
Cell volume	3201.92 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.0644
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.147
Weighted residual factors for all reflections included in the refinement	0.1572
Goodness-of-fit parameter for all reflections included in the refinement	0.997
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546742.cif
199416	2017-08-01	cif/ Adding structures of 1546741, 1546742 via cif-deposit CGI script.	1546742.cif