Crystallography Open Database

Information card for entry 1515620

Preview

Coordinates	1515620.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	LTP198
Formula	C20 H26 N O4.5 Pd S
Calculated formula	C20 H26 N O4.5 Pd S
SMILES	[Pd]1(C=C(NC(=[O]1)C)c1ccc2ccccc2c1)(OC(=O)C)[S](C)(C)=O.CCOCC
Title of publication	Synthesis and characterization of a cyclic vinylpalladium(ii) complex: vinylpalladium species as the possible intermediate in the catalytic direct olefination reaction of enamide
Authors of publication	Xu, Yun-He; Chok, Yew Keong; Loh, Teck-Peng
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	9
Pages of publication	1822
a	13.1411 ± 0.0006 Å
b	18.9878 ± 0.001 Å
c	8.625 ± 0.0004 Å
α	90°
β	106.879 ± 0.002°
γ	90°
Cell volume	2059.4 ± 0.17 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0472
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1515620.cif
111885	2014-04-28	cif/ Adding structures of 1515619, 1515620 via cif-deposit CGI script.	1515620.cif