Crystallography Open Database

Information card for entry 7038596

Preview

Coordinates	7038596.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H22 Cl4 N2 Pd S
Calculated formula	C25 H22 Cl4 N2 Pd S
SMILES	[Pd]12(c3n(c4c(cccc4)c3C=[N]2Cc2ccccc2)CC[S]1c1ccccc1)Cl.ClC(Cl)Cl
Title of publication	Palladacycles of unsymmetrical (N,C(-),E) (E = S/Se) pincers based on indole: their synthesis, structure and application in the catalysis of Heck coupling and allylation of aldehydes.
Authors of publication	Singh, Mahabir P.; Saleem, Fariha; Rao, Gyandshwar K.; Kumar, S.; Joshi, Hemant; Singh, Ajai K.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	15
Pages of publication	6718 - 6725
a	12.196 ± 0.003 Å
b	10.072 ± 0.002 Å
c	21.811 ± 0.005 Å
α	90°
β	105.121 ± 0.006°
γ	90°
Cell volume	2586.5 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1165
Residual factor for significantly intense reflections	0.0701
Weighted residual factors for significantly intense reflections	0.1634
Weighted residual factors for all reflections included in the refinement	0.1839
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
182690 (current)	2016-05-06	cif/ Updating files of 7038593, 7038594, 7038595, 7038596 Original log message: Adding full bibliography for 7038593--7038596.cif.	7038596.cif
176995	2016-02-26	cif/ Adding structures of 7038593, 7038594, 7038595, 7038596 via cif-deposit CGI script.	7038596.cif