Crystallography Open Database

Information card for entry 7045827

Preview

Coordinates	7045827.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[(κN-1,3-Benzothiazole)(1-benzyl-4-(2'-κC)-phenyl-1,2,3-(3-κN)-triazolato)(η6-p-cymene)ruthenium(II)] nitrate
Formula	C33 H34 Cl2 N5 O3.5 Ru S
Calculated formula	C33 H34 Cl2 N5 O3.5 Ru S
Title of publication	N- and S-donor leaving groups in triazole-based ruthena(ii)cycles: potent anticancer activity, selective activation, and mode of action studies.
Authors of publication	Riedl, Christoph A.; Hejl, Michaela; Klose, Matthias H. M.; Roller, Alexander; Jakupec, Michael A.; Kandioller, Wolfgang; Keppler, Bernhard K.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	13
Pages of publication	4625 - 4638
a	12.0373 ± 0.0008 Å
b	13.4469 ± 0.0008 Å
c	20.7463 ± 0.0015 Å
α	95.649 ± 0.002°
β	95.099 ± 0.003°
γ	98.748 ± 0.002°
Cell volume	3284.4 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0666
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1197
Goodness-of-fit parameter for all reflections included in the refinement	0.981
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
229758 (current)	2019-11-17	cif/ Updating files of 7045825, 7045826, 7045827 Original log message: Adding full bibliography for 7045825--7045827.cif.	7045827.cif
206879	2018-03-10	cif/ Adding structures of 7045825, 7045826, 7045827 via cif-deposit CGI script.	7045827.cif