Crystallography Open Database

Information card for entry 4518968

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Coordinates	4518968.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H32 N2 O2 Pd S2
Calculated formula	C24 H32 N2 O2 Pd S2
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	11.017 ± 0.005 Å
b	14.127 ± 0.004 Å
c	16.002 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2490.5 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.02 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0293
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0501
Weighted residual factors for all reflections included in the refinement	0.0513
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
268400 (current)	2021-09-03	cif/ Adding structures of 4518968 via cif-deposit CGI script.	4518968.cif