Crystallography Open Database

Information card for entry 4082180

Preview

Coordinates	4082180.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tBuPd
Formula	C34 H48 Cl4 N4 O6 Pd2 S2
Calculated formula	C34 H48 Cl4 N4 O6 Pd2 S2
SMILES	C1(N(C=CN1C(C)(C)C)CS(c1ccc(cc1)C)=O)=[Pd]1(Cl)[Cl][Pd](=C2N(C=CN2C(C)(C)C)CS(c2ccc(cc2)C)=O)([Cl]1)Cl.O=C(O)C.O=C(O)C
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	19.4303 ± 0.0003 Å
b	11.82 ± 0.0002 Å
c	19.4801 ± 0.0003 Å
α	90°
β	100.165 ± 0.001°
γ	90°
Cell volume	4403.7 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0514
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.1304
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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.	4082180.cif
92217	2014-01-12	cif/ Adding structures of 4082179, 4082180 via cif-deposit CGI script.	4082180.cif