Crystallography Open Database

Information card for entry 4516219

Preview

Coordinates	4516219.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H38 N2 O4 Pd2
Calculated formula	C34 H38 N2 O4 Pd2
SMILES	[Pd]13([O]=C(C)O[Pd]4([O]=C(O1)C)[N](C)(C)[C@@H](c1ccccc1)c1ccccc41)[N]([C@@H](c1ccccc1)c1ccccc31)(C)C.[Pd]13([O]=C(C)O[Pd]4([O]=C(O1)C)[N](C)(C)[C@H](c1ccccc1)c1ccccc41)[N]([C@H](c1ccccc1)c1ccccc31)(C)C
Title of publication	Di-Palladium Complexes are Active Catalysts for Mono-N-Protected Amino Acid-Accelerated Enantioselective C‒H Functionalization
Authors of publication	Gair, Joseph J.; Haines, Brandon E.; Filatov, Alexander S.; Musaev, Djamaladdin G.; Lewis, Jared C.
Journal of publication	ACS Catalysis
Year of publication	2019
Pages of publication	11386
a	9.6636 ± 0.0004 Å
b	18.8875 ± 0.0007 Å
c	16.9545 ± 0.0006 Å
α	90°
β	94.675 ± 0.001°
γ	90°
Cell volume	3084.3 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0329
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0635
Weighted residual factors for all reflections included in the refinement	0.0657
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.41328 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
227711 (current)	2019-11-14	cif/ Adding structures of 4516214, 4516215, 4516216, 4516217, 4516218, 4516219, 4516220, 4516221, 4516222, 4516223 via cif-deposit CGI script.	4516219.cif