Crystallography Open Database

Information card for entry 4080637

Preview

Coordinates	4080637.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H25 Cl4 N O2 Pd S
Calculated formula	C24 H25 Cl4 N O2 Pd S
SMILES	[Pd]12([S](CCC[NH]2C(c2c1cccc2)c1c(O)cc(cc1)OC)c1ccccc1)Cl.ClC(Cl)Cl
Title of publication	Palladacycles of Thioethers Catalyzing Suzuki‒Miyaura C‒C Coupling: Generation and Catalytic Activity of Nanoparticles
Authors of publication	Rao, Gyandshwar Kumar; Kumar, Arun; Kumar, Satyendra; Dupare, Umesh B.; Singh, Ajai K.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	8
Pages of publication	2452
a	8.948 ± 0.002 Å
b	10.178 ± 0.003 Å
c	14.684 ± 0.004 Å
α	86.059 ± 0.005°
β	86.844 ± 0.005°
γ	80.961 ± 0.005°
Cell volume	1316.3 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1041
Residual factor for significantly intense reflections	0.0792
Weighted residual factors for significantly intense reflections	0.1563
Weighted residual factors for all reflections included in the refinement	0.1673
Goodness-of-fit parameter for all reflections included in the refinement	1.161
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
178695 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/06.	4080637.cif
85981	2013-05-08	cif/ Adding structures of 4080637 via cif-deposit CGI script.	4080637.cif