Crystallography Open Database

Information card for entry 4131144

Preview

Coordinates	4131144.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	SY4-140
Chemical name	hartwig130
Formula	C28 H27 Ag F O4 P
Calculated formula	C28 H27 Ag F O4 P
SMILES	c1(c(ccc(c1)F)OC)[Ag][P](c1c(cccc1)OC)(c1ccccc1OC)c1ccccc1OC
Title of publication	Palladium-Catalyzed, Site-Selective Direct Allylation of Aryl C-H Bonds by Silver-Mediated C-H Activation: A Synthetic and Mechanistic Investigation.
Authors of publication	Lee, Sarah Yunmi; Hartwig, John F.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	46
Pages of publication	15278 - 15284
a	13.992 ± 0.0006 Å
b	15.0661 ± 0.0007 Å
c	15.6337 ± 0.0007 Å
α	118.564 ± 0.002°
β	91.606 ± 0.002°
γ	113.393 ± 0.002°
Cell volume	2557.7 ± 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	0.0531
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
241427 (current)	2019-11-25	cif/ Adding structures of 4131144 via cif-deposit CGI script.	4131144.cif