Crystallography Open Database

Information card for entry 4345141

Preview

Coordinates	4345141.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Chlorido(1-butyl-4-(2'-kC)-phenyl-(3-kN)-1,2,3-triazolato) (n6-p-cymene)ruthenium(II)]
Formula	C22 H28 Cl N3 Ru
Calculated formula	C22 H28 Cl N3 Ru
SMILES	[Ru]123456(Cl)([n]7nn(cc7c7c1cccc7)CCCC)[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	28.6971 ± 0.0011 Å
b	28.6971 ± 0.0011 Å
c	10.0994 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	8317.1 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0227
Residual factor for significantly intense reflections	0.0199
Weighted residual factors for significantly intense reflections	0.0468
Weighted residual factors for all reflections included in the refinement	0.0479
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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.	4345141.cif