Crystallography Open Database

Information card for entry 4111811

Preview

Coordinates	4111811.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 D12 F3 O8 Pd S3
Calculated formula	C17 H29 F3 O8 Pd S3
SMILES	[Pd]([S](=O)(C)C)([S](=O)(C)C)(OC(=O)C(F)(F)F)c1c(OC)cc(OC)c(OC)c1.S(=O)(C)C
Title of publication	On the Mechanism of the Palladium(II)-Catalyzed Decarboxylative Olefination of Arene Carboxylic Acids. Crystallographic Characterization of Non-Phosphine Palladium(II) Intermediates and Observation of Their Stepwise Transformation in Heck-like Processes
Authors of publication	Daisuke Tanaka; Stuart P. Romeril; Andrew G. Myers
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	10323 - 10333
a	8.5349 ± 0.0016 Å
b	12.272 ± 0.002 Å
c	12.397 ± 0.002 Å
α	77.006 ± 0.004°
β	84.234 ± 0.004°
γ	75.749 ± 0.004°
Cell volume	1224.9 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0682
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0664
Weighted residual factors for all reflections included in the refinement	0.0724
Goodness-of-fit parameter for all reflections included in the refinement	0.93
Diffraction radiation probe	x-ray
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4111811.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111811.cif
63423	2012-08-01	cif/ Adding structures of 4111811 via cif-deposit CGI script.	4111811.cif