Crystallography Open Database

Information card for entry 7218559

Preview

Coordinates	7218559.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 Cl2 N3 Pd S
Calculated formula	C16 H15 Cl2 N3 Pd S
SMILES	c1ccccc1Cn1cc2C[S](c3ccccc3)[Pd](Cl)(Cl)[n]2n1
Title of publication	Palladium(II) complexes bearing 1,2,3-triazole based organosulfur/ selenium ligand: synthesis, structure and applications in Heck and Suzuki-Miyaura coupling as catalyst via palladium nanoparticles
Authors of publication	Singh, Ajai kumar; Saleem, Fariha; Rao, Gyandshwar Kumar; Kumar, Arun; Kumar, Satyendra; Singh, Mahabir Pratap
Journal of publication	RSC Adv.
Year of publication	2014
a	8.482 ± 0.003 Å
b	11.062 ± 0.004 Å
c	18.913 ± 0.007 Å
α	90°
β	92.849 ± 0.006°
γ	90°
Cell volume	1772.4 ± 1.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0507
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.0959
Goodness-of-fit parameter for all reflections included in the refinement	1.276
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
180516 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/85.	7218559.cif
125658	2014-10-22	cif/ Adding structures of 7218558, 7218559 via cif-deposit CGI script.	7218559.cif