Crystallography Open Database

Information card for entry 1547067

Preview

Coordinates	1547067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H40 F6 N2 O6 Pd2
Calculated formula	C38 H40 F6 N2 O6 Pd2
SMILES	[Pd]12([O]=C(C(F)(F)F)O[Pd]3([O]=C(NC45CC6CC(C4)CC(C5)C6)c4c3cccc4)[O]=C(O2)C(F)(F)F)[O]=C(NC32CC4CC(C2)CC(C3)C4)c2c1cccc2
Title of publication	Palladium-Catalyzed Direct C-H Trifluoroethylation of Aromatic Amides.
Authors of publication	Maraswami, Manikantha; Pankajakshan, Sreekumar; Chen, Gang; Loh, Teck-Peng
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	16
Pages of publication	4223 - 4226
a	30.1441 ± 0.0007 Å
b	16.1678 ± 0.0004 Å
c	21.0618 ± 0.0005 Å
α	90°
β	121.245 ± 0.0009°
γ	90°
Cell volume	8775.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0772
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0847
Weighted residual factors for all reflections included in the refinement	0.1059
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
200580 (current)	2017-09-12	cif/ Adding structures of 1547067 via cif-deposit CGI script.	1547067.cif