Crystallography Open Database

Information card for entry 4345142

Preview

Coordinates	4345142.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Chlorido(1-propyl-4-(2'-kC)-phenyl-(3-kN)-1,2,3-triazolato) (n6-p-cymene)ruthenium(II)]
Formula	C21 H26 Cl N3 Ru
Calculated formula	C21 H26 Cl N3 Ru
SMILES	[Ru]123456(Cl)([n]7nn(cc7c7c1cccc7)CCC)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C)C(C)C
Title of publication	Introducing the 4-Phenyl-1,2,3-Triazole Moiety as a Versatile Scaffold for the Development of Cytotoxic Ruthenium(II) and Osmium(II) Arene Cyclometalates.
Authors of publication	Riedl, Christoph A.; Flocke, Lea S.; Hejl, Michaela; Roller, Alexander; Klose, Matthias H. M.; Jakupec, Michael A.; Kandioller, Wolfgang; Keppler, Bernhard K.
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	1
Pages of publication	528 - 541
a	28.0525 ± 0.0015 Å
b	28.0525 ± 0.0015 Å
c	10.1626 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	7997.4 ± 0.8 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0822
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0648
Weighted residual factors for all reflections included in the refinement	0.0769
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
191271 (current)	2017-02-04	cif/ Adding structures of 4345135, 4345136, 4345137, 4345138, 4345139, 4345140, 4345141, 4345142, 4345143, 4345144 via cif-deposit CGI script.	4345142.cif