Crystallography Open Database

Information card for entry 1512708

Preview

Coordinates	1512708.cif

Structure parameters

Formula	C11 H16 Cl2 N2 O Pd S
Calculated formula	C11 H16 Cl2 N2 O Pd S
SMILES	[Pd]1([S](c2ncccc2)CC[N]21CCOCC2)(Cl)Cl
Title of publication	Synthesis and structural chemistry of N-{2-(arylthio/seleno) ethyl}morpholine/piperidine-palladium(II) complexes as potent catalysts for the Heck reaction
Authors of publication	Pradhumn Singh; Dipanwita Das; Om Prakash; Ajai K. Singh
Journal of publication	Inorganica Chimica Acta
Year of publication	2012
Journal volume	393
Pages of publication	77 - 84
a	8.246 ± 0.003 Å
b	9.628 ± 0.004 Å
c	10.664 ± 0.004 Å
α	110.868 ± 0.007°
β	110.368 ± 0.006°
γ	97.375 ± 0.009°
Cell volume	710.2 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0575
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1726
Weighted residual factors for all reflections included in the refinement	0.1836
Goodness-of-fit parameter for all reflections included in the refinement	1.152
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512708.cif
90775	2013-11-18	cif/ Adding structures of 1512708 via cif-deposit CGI script.	1512708.cif