Crystallography Open Database

Information card for entry 4518906

Preview

Coordinates	4518906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H96 O8 Pd4 S4
Calculated formula	C64 H96 O8 Pd4 S4
Title of publication	Mechanistic Study of Enantioselective Pd-Catalyzed C(sp3)‒H Activation of Thioethers Involving Two Distinct Stereomodels
Authors of publication	Saint-Denis, Tyler G.; Lam, Nelson Y. S.; Chekshin, Nikita; Richardson, Paul F.; Chen, Jason S.; Elleraas, Jeff; Hesp, Kevin D.; Schmitt, Daniel C.; Lian, Yajing; Huh, Chan Woo; Yu, Jin-Quan
Journal of publication	ACS Catalysis
Year of publication	2021
Pages of publication	9738 - 9753
a	10.4226 ± 0.0005 Å
b	10.7688 ± 0.0006 Å
c	16.5741 ± 0.0009 Å
α	95.359 ± 0.001°
β	97.322 ± 0.001°
γ	110.059 ± 0.001°
Cell volume	1714.3 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.025
Residual factor for significantly intense reflections	0.0216
Weighted residual factors for significantly intense reflections	0.0541
Weighted residual factors for all reflections included in the refinement	0.0567
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
267643 (current)	2021-07-20	cif/ Adding structures of 4518906 via cif-deposit CGI script.	4518906.cif