Crystallography Open Database

Information card for entry 4082179

Preview

Coordinates	4082179.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MesNHC-Pd
Formula	C22 H25 Cl2 N3 O Pd S
Calculated formula	C22 H25 Cl2 N3 O Pd S
SMILES	[Pd](Cl)(Cl)(=C1N(C=CN1c1c(cc(cc1C)C)C)CS(c1ccc(cc1)C)=O)[N]#CC
Title of publication	Palladium-Catalyzed Acetoxylation of Arenes by Novel Sulfinyl N-Heterocyclic Carbene Ligand Complexes
Authors of publication	Tato, Francisco; Garc\?ía-Dom\?ínguez, Andrés; Cárdenas, Diego J.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	24
Pages of publication	7487
a	7.9755 ± 0.0006 Å
b	12.7425 ± 0.0008 Å
c	24.261 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2465.6 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0477
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.123
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178710 (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 4/08/21.	4082179.cif
92217	2014-01-12	cif/ Adding structures of 4082179, 4082180 via cif-deposit CGI script.	4082179.cif