Crystallography Open Database

Information card for entry 4516214

Preview

Coordinates	4516214.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H38 Fe2 N2 O4 Pd2
Calculated formula	C30 H38 Fe2 N2 O4 Pd2
SMILES	[Pd]12([O]=C(C)O[Pd]3([O]=C(O1)C)[N](C)(C)C[c]14[c]53[Fe]36789%101([cH]4[cH]3[cH]56)[cH]1[cH]%10[cH]9[cH]8[cH]71)[N](C[c]13[Fe]456789%10([cH]%11[cH]4[cH]5[cH]6[cH]7%11)[cH]([cH]18)[cH]%10[c]329)(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	7.4139 ± 0.0008 Å
b	12.1658 ± 0.0012 Å
c	17.3075 ± 0.0018 Å
α	89.281 ± 0.003°
β	88.144 ± 0.003°
γ	71.583 ± 0.003°
Cell volume	1480.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.0847
Weighted residual factors for all reflections included in the refinement	0.0902
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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.	4516214.cif