Crystallography Open Database

Information card for entry 1512704

Preview

Coordinates	1512704.cif

Structure parameters

Formula	C12 H18 Cl2 N2 Pd S
Calculated formula	C12 H18 Cl2 N2 Pd S
SMILES	[Pd]1([S](c2ncccc2)CC[N]21CCCCC2)(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	7.9462 ± 0.0013 Å
b	8.5467 ± 0.0014 Å
c	11.3279 ± 0.0018 Å
α	94.118 ± 0.003°
β	101.201 ± 0.002°
γ	101.223 ± 0.002°
Cell volume	735.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.038
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.1078
Goodness-of-fit parameter for all reflections included in the refinement	1.184
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.	1512704.cif
90771	2013-11-18	cif/ Adding structures of 1512704 via cif-deposit CGI script.	1512704.cif