Crystallography Open Database

Information card for entry 4063456

Preview

Coordinates	4063456.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H29 F3 N2 O4 Pd S
Calculated formula	C18 H29 F3 N2 O4 Pd S
SMILES	[Pd]123([N](C)(C)CC[N]1(C)C)[C](c1c(O)cccc1)(=[CH2]2)C3(C)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Carbopalladation of Maleate and Fumarate Esters and 1,1-Dimethylallene with Ortho-Substituted Aryl Palladium Complexes
Authors of publication	Vicente, José; Abad, José Antonio; López-Sáez, María-José; Jones, Peter G.
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	2
Pages of publication	409
a	8.4184 ± 0.0006 Å
b	17.7346 ± 0.0011 Å
c	15.4582 ± 0.0011 Å
α	90°
β	105.713 ± 0.004°
γ	90°
Cell volume	2221.6 ± 0.3 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	7
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	0.0539
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1032
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
178529 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/34.	4063456.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4063456.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4063456.cif
19492	2011-05-11	../uploads/cif-deposit/cod/cif Adding structures of 4063453, 4063454, 4063455, 4063456 via cif-deposit CGI script.	4063456.cif