Crystallography Open Database

Information card for entry 4115665

Preview

Coordinates	4115665.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Dichloro-{2-[2-(ethenyloxy)ethyl]pyridine}palladium(II)
Formula	C9 H11 Cl2 N O Pd
Calculated formula	C9 H11 Cl2 N O Pd
SMILES	[Pd]12(Cl)(Cl)[n]3c(CCO[CH]2=[CH2]1)cccc3
Title of publication	Highly Regioselective, Sequential, and Multiple Palladium-Catalyzed Arylations of Vinyl Ethers Carrying a Coordinating Auxiliary: An Example of a Heck Triarylation Process
Authors of publication	Peter Nilsson; Mats Larhed; Anders Hallberg
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	8217 - 8225
a	9.8468 ± 0.0005 Å
b	14.0391 ± 0.0007 Å
c	16.0009 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2211.97 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.027
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for significantly intense reflections	0.0506
Weighted residual factors for all reflections included in the refinement	0.0519
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
178927 (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 4/11/56.	4115665.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115665.cif
69379	2012-12-14	cif/ Adding structures of 4115665 via cif-deposit CGI script.	4115665.cif