Crystallography Open Database

Information card for entry 1546339

Preview

Coordinates	1546339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H41 F6 N5 O6 Pd2
Calculated formula	C32 H41 F6 N5 O6 Pd2
SMILES	[Pd]12([O]=C([C@@H](NC(=O)C)C)O[Pd]3([O]=C(O1)[C@@H](NC(=O)C)C)[N](Cc1c3cccc1C(F)(F)F)(C)C)[N](Cc1c2cccc1C(F)(F)F)(C)C.N#CC
Title of publication	Mono-N-Protected Amino Acid Ligands Stabilize Dimeric Palladium(II) Complexes of Importance to C-H Functionalization
Authors of publication	Gair, Joe J.; Haines, Brandon E.; Filatov, Alexander S.; Musaev, D. G.; Lewis, Jared C.
Journal of publication	Chem. Sci.
Year of publication	2017
a	9.318 ± 0.0004 Å
b	9.8627 ± 0.0004 Å
c	40.0507 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	3680.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0728
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0576
Weighted residual factors for all reflections included in the refinement	0.062
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
197897 (current)	2017-06-17	cif/ Adding structures of 1546333, 1546334, 1546335, 1546336, 1546337, 1546338, 1546339, 1546340, 1546341 via cif-deposit CGI script.	1546339.cif