Crystallography Open Database

Information card for entry 4063363

Preview

Coordinates	4063363.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H13 Cl Pd S
Calculated formula	C11 H13 Cl Pd S
SMILES	[CH2]1=[CH]2C3CC[S](c4ccccc4)[Pd]123Cl
Title of publication	Sterically Governed Selectivity in Palladium-Assisted Allylic Alkylation
Authors of publication	Kleimark, Jonatan; Johansson, Charlotte; Olsson, Susanne; Håkansson, Mikael; Hansson, Sverker; Åkermark, Björn; Norrby, Per-Ola
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	2
Pages of publication	230
a	7.778 ± 0.0014 Å
b	15.665 ± 0.002 Å
c	19.09 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2326 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P c a b
Hall space group symbol	-P 2bc 2ac
Residual factor for all reflections	0.0379
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation probe	x-ray
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
178528 (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 4/06/33.	4063363.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4063363.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4063363.cif
17012	2011-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4063363, 4063364, 4063365, 4063366 via cif-deposit CGI script.	4063363.cif