Crystallography Open Database

Information card for entry 4115666

Preview

Coordinates	4115666.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Dichloro bis-{N,N-Dimethyl-2[(2,2 diphenyl) ethenyloxy]ethanamine} palladium(II)
Formula	C36 H42 Cl2 N2 O2 Pd
Calculated formula	C36 H42 Cl2 N2 O2 Pd
SMILES	Cl[Pd]([N](C)(C)CCOC=C(c1ccccc1)c1ccccc1)([N](C)(C)CCOC=C(c1ccccc1)c1ccccc1)Cl
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	17.9444 ± 0.0013 Å
b	11.6019 ± 0.0009 Å
c	8.2731 ± 0.0006 Å
α	90°
β	99.22 ± 0.002°
γ	90°
Cell volume	1700.1 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0837
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0543
Weighted residual factors for all reflections included in the refinement	0.0605
Goodness-of-fit parameter for all reflections included in the refinement	0.789
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.	4115666.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115666.cif
69380	2012-12-14	cif/ Adding structures of 4115666 via cif-deposit CGI script.	4115666.cif