Crystallography Open Database

Information card for entry 4516220

Preview

Coordinates	4516220.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 N2 O2 Pd
Calculated formula	C20 H26 N2 O2 Pd
SMILES	[Pd]12(OC(=O)[C@@H]([N]1(C)C)Cc1ccccc1)[N](C)(C)Cc1ccccc21
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	12.4112 ± 0.0008 Å
b	25.3634 ± 0.0016 Å
c	5.907 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1859.47 ± 0.19 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	0.0253
Residual factor for significantly intense reflections	0.0224
Weighted residual factors for significantly intense reflections	0.0469
Weighted residual factors for all reflections included in the refinement	0.0475
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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.	4516220.cif