Crystallography Open Database

Information card for entry 7217847

Preview

Coordinates	7217847.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	dichlorido-(N,N-diethyl-1-ferrocenyl-3-thiabutanamine)palladium(II)
Formula	C19 H31 Cl2 Fe N O Pd S
Calculated formula	C19 H31 Cl2 Fe N O Pd S
SMILES	[Pd]1([S](CC([N]1(CC)CC)[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]9[cH]8[cH]7[cH]61)C)(Cl)Cl.OCC
Title of publication	The palladium(II) complex of N,N-diethyl-1-ferrocenyl-3-thiabutanamine: synthesis, solution and solid state structure and catalytic activity in Suzuki-Miyaura reaction
Authors of publication	Damljanovic, Ivan; Stevanovic, Dragana; Pejovic, Anka; Ilic, Danijela; Zivkovic, Marija; Jovanovic, Jovana; Vukicevic, Mirjana; Radulović, Niko S; Bogdanovic, Goran A.; Vukicevic, Rastko D.
Journal of publication	RSC Adv.
Year of publication	2014
a	11.867 ± 0.0004 Å
b	14.7863 ± 0.0004 Å
c	13.4527 ± 0.0006 Å
α	90°
β	105.836 ± 0.005°
γ	90°
Cell volume	2270.94 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0667
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	1.151
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
180509 (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 7/21/78.	7217847.cif
122618	2014-08-30	cif/ Adding structures of 7217847, 7217848 via cif-deposit CGI script.	7217847.cif