Crystallography Open Database

Information card for entry 4111812

Preview

Coordinates	4111812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 D6 F3 O6 Pd S
Calculated formula	C20 H21 D6 F3 O6 Pd S
SMILES	[Pd]1([S](=O)(C([2H])([2H])[2H])C([2H])([2H])[2H])(OC(=O)C(F)(F)F)[C@@H]2[C@H]([C@H]3CC[C@@H]2C3)[C]12=[CH](OC)C=C(OC)C(=C2)OC
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	9.3554 ± 0.0012 Å
b	14.1121 ± 0.0019 Å
c	16.823 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2221 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
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	0.0351
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0689
Weighted residual factors for all reflections included in the refinement	0.0697
Goodness-of-fit parameter for all reflections included in the refinement	1.188
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
178889 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/18.	4111812.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111812.cif
63424	2012-08-01	cif/ Adding structures of 4111812 via cif-deposit CGI script.	4111812.cif