Crystallography Open Database

Information card for entry 4130260

Preview

Coordinates	4130260.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C22 H25 F4 O2 Cl3
Formula	C22 H25 Cl3 F4 O2 Ru
Calculated formula	C22 H25 Cl3 F4 O2 Ru
SMILES	C1(=[O][Ru]23456(c7c(c(cc(c7F)F)F)F)([c]7([cH]3[cH]4[c]5([cH]6[cH]72)C)C(C)C)O1)C(C)(C)C.C(Cl)(Cl)Cl
Title of publication	Ru-Catalyzed C-H Arylation of Fluoroarenes with Aryl Halides.
Authors of publication	Simonetti, Marco; Perry, Gregory J. P.; Cambeiro, Xacobe C.; Juliá-Hernández, Francisco; Arokianathar, Jude N.; Larrosa, Igor
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	10
Pages of publication	3596 - 3606
a	9.9568 ± 0.0011 Å
b	10.1815 ± 0.0012 Å
c	13.3346 ± 0.0015 Å
α	107.735 ± 0.002°
β	99.041 ± 0.002°
γ	94.998 ± 0.003°
Cell volume	1258.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0217
Residual factor for significantly intense reflections	0.0195
Weighted residual factors for significantly intense reflections	0.0478
Weighted residual factors for all reflections included in the refinement	0.0489
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
240762 (current)	2019-11-25	cif/ Adding structures of 4130260 via cif-deposit CGI script.	4130260.cif