Crystallography Open Database

Information card for entry 4345140

Preview

Coordinates	4345140.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Chlorido(methyl-2''-(4-(2'-kC)-phenyl-(3-kN)-1,2,3-triazol-1-yl)acetato) (n6-p-cymene)ruthenium(II)]
Formula	C21 H24 Cl N3 O2 Ru
Calculated formula	C21 H24 Cl N3 O2 Ru
SMILES	[Ru]123456(Cl)([n]7nn(cc7c7c1cccc7)CC(=O)OC)[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	9.8442 ± 0.0003 Å
b	9.9364 ± 0.0003 Å
c	11.6969 ± 0.0005 Å
α	71.607 ± 0.001°
β	72.9617 ± 0.0014°
γ	88.0034 ± 0.001°
Cell volume	1035.95 ± 0.06 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0215
Residual factor for significantly intense reflections	0.0193
Weighted residual factors for significantly intense reflections	0.0474
Weighted residual factors for all reflections included in the refinement	0.048
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	4345140.cif