Crystallography Open Database

Information card for entry 1512707

Preview

Coordinates	1512707.cif

Structure parameters

Formula	C12 H17 Cl2 N O Pd S
Calculated formula	C12 H17 Cl2 N O Pd S
SMILES	[Pd]1([S](CC[N]21CCOCC2)c1ccccc1)(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	7.739 ± 0.0019 Å
b	9.812 ± 0.002 Å
c	37.95 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	2881.7 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0376
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	1.189
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.	1512707.cif
90774	2013-11-18	cif/ Adding structures of 1512707 via cif-deposit CGI script.	1512707.cif