Crystallography Open Database

Information card for entry 4130257

Preview

Coordinates	4130257.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H46 B F8 N5 Ru
Calculated formula	C31 H46 B F8 N5 Ru
SMILES	[B](F)(F)(F)[F-].C(C(C)(C)C)#[N][Ru](c1c(c(cc(c1F)F)F)F)([N]#CC(C)(C)C)([N]#CC(C)(C)C)([N]#CC(C)(C)C)[N]#CC(C)(C)C
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	9.121 ± 0.0014 Å
b	10.639 ± 0.0016 Å
c	11.3056 ± 0.0018 Å
α	67.036 ± 0.004°
β	73.952 ± 0.004°
γ	85.831 ± 0.004°
Cell volume	970 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0302
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0679
Weighted residual factors for all reflections included in the refinement	0.0684
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
240759 (current)	2019-11-25	cif/ Adding structures of 4130257 via cif-deposit CGI script.	4130257.cif