Crystallography Open Database

Information card for entry 4133524

Preview

Coordinates	4133524.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 F3 N3 O Pd
Calculated formula	C22 H16 F3 N3 O Pd
SMILES	[Pd]1([n]2c(c3n1c(=O)ccc3)cccc2)(c1ccc(cc1)C(F)(F)F)[n]1ccccc1
Title of publication	[2,2'-Bipyridin]-6(1 H)-one, a Truly Cooperating Ligand in the Palladium-Mediated C-H Activation Step: Experimental Evidence in the Direct C-3 Arylation of Pyridine.
Authors of publication	Salamanca, Vanesa; Toledo, Alberto; Albéniz, Ana C
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	51
Pages of publication	17851 - 17856
a	7.8072 ± 0.0003 Å
b	15.7255 ± 0.0006 Å
c	32.2864 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3963.9 ± 0.3 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0977
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
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
243289 (current)	2019-11-26	cif/ Adding structures of 4133522, 4133523, 4133524 via cif-deposit CGI script.	4133524.cif