Crystallography Open Database

Information card for entry 4123011

Preview

Coordinates	4123011.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H23 Cl3 N O P Pd
Calculated formula	C23 H23 Cl3 N O P Pd
SMILES	[Pd]1(Cl)([P](c2ccccc2)(c2ccccc2)c2c(C3OCC[N]1=3)cccc2)C.ClCCl
Title of publication	Scope and Mechanism in Palladium-Catalyzed Isomerizations of Highly Substituted Allylic, Homoallylic, and Alkenyl Alcohols.
Authors of publication	Larionov, Evgeny; Lin, Luqing; Guénée, Laure; Mazet, Clément
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141121132216006
a	13.0544 ± 0.0004 Å
b	10.6929 ± 0.0003 Å
c	17.401 ± 0.0005 Å
α	90°
β	101.818 ± 0.003°
γ	90°
Cell volume	2377.51 ± 0.12 Å³
Cell temperature	180 ± 0.14 K
Ambient diffraction temperature	180 ± 0.14 K
Number of distinct elements	7
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	0.0343
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0852
Weighted residual factors for all reflections included in the refinement	0.0864
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179032 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/30.	4123011.cif
127834	2014-11-22	cif/ Adding structures of 4123011 via cif-deposit CGI script.	4123011.cif