Crystallography Open Database

Information card for entry 4516217

Preview

Coordinates	4516217.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H60 N4 O6 Pd2
Calculated formula	C46 H60 N4 O6 Pd2
SMILES	c1c(cccc1)[C@H]1c2ccccc2[Pd]2([N]1(C)C)[O]=C(O[Pd]1([N]([C@@H](c3ccccc3)c3ccccc13)(C)C)[O]=C(O2)[C@@H](NC(=O)C)CC(C)C)[C@@H](NC(=O)C)CC(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	20.0614 ± 0.0017 Å
b	9.2769 ± 0.0008 Å
c	13.7686 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2562.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0245
Residual factor for significantly intense reflections	0.0211
Weighted residual factors for significantly intense reflections	0.0465
Weighted residual factors for all reflections included in the refinement	0.0474
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
227711 (current)	2019-11-14	cif/ Adding structures of 4516214, 4516215, 4516216, 4516217, 4516218, 4516219, 4516220, 4516221, 4516222, 4516223 via cif-deposit CGI script.	4516217.cif