Crystallography Open Database

Information card for entry 4518969

Preview

Coordinates	4518969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H76 Cl Li N8 O4 Pd2
Calculated formula	C52 H76 Cl Li N8 O4 Pd2
Title of publication	Probing Catalyst Speciation in Pd-MPAAM-Catalyzed Enantioselective C(sp3)‒H Arylation: Catalyst Improvement via Destabilization of Off-Cycle Species
Authors of publication	Hao, Wei; Bay, Katherine L.; Harris, Caleb F.; King, Daniel S.; Guzei, Ilia A.; Aristov, Michael M.; Zhuang, Zhe; Plata, R. Erik; Hill, David E.; Houk, K. N.; Berry, John F.; Yu, Jin-Quan; Blackmond, Donna G.
Journal of publication	ACS Catalysis
Year of publication	2021
Pages of publication	11040 - 11048
a	22.416 ± 0.007 Å
b	22.416 ± 0.007 Å
c	24.448 ± 0.01 Å
α	90°
β	90°
γ	120°
Cell volume	10639 ± 6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	7
Space group number	152
Hermann-Mauguin space group symbol	P 31 2 1
Hall space group symbol	P 31 2"
Residual factor for all reflections	0.0509
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1103
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
268401 (current)	2021-09-03	cif/ Adding structures of 4518969 via cif-deposit CGI script.	4518969.cif