Crystallography Open Database

Information card for entry 1512695

Preview

Coordinates	1512695.cif

Structure parameters

Formula	C18 H16 Cl2 N4 Pd
Calculated formula	C18 H16 Cl2 N4 Pd
SMILES	[Pd](Cl)(Cl)([n]1ccn(c1)c1ccccc1)[n]1ccn(c1)c1ccccc1
Title of publication	Imidazole containing palladium(II) complexes as efficient pre-catalyst systems for Heck and Suzuki coupling reaction: Synthesis, structural characterization and catalytic properties
Authors of publication	Manoj Trivedi; Gurmeet Singh; R. Nagarajan; Nigam P. Rath
Journal of publication	Inorganica Chimica Acta
Year of publication	2012
Journal volume	393
Pages of publication	107 - 116
a	7.0872 ± 0.0004 Å
b	7.8015 ± 0.0005 Å
c	9.473 ± 0.0006 Å
α	106.659 ± 0.003°
β	99.131 ± 0.003°
γ	115.376 ± 0.003°
Cell volume	428.72 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0232
Residual factor for significantly intense reflections	0.0221
Weighted residual factors for significantly intense reflections	0.0478
Weighted residual factors for all reflections included in the refinement	0.0483
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1512695.cif
90762	2013-11-18	cif/ Adding structures of 1512695 via cif-deposit CGI script.	1512695.cif