Crystallography Open Database

Information card for entry 4075651

Preview

Coordinates	4075651.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H32 Cl4 O4 P2 Pd S
Calculated formula	C37 H32 Cl4 O4 P2 Pd S
SMILES	[Pd]1(Cl)(Cl)[S]=P(C2=C([C@H]3C(=C([P@@]12C(=C3C(=O)OC)C(=O)OC)c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1.ClCCl
Title of publication	Synthesis of 1-Phosphabarrelene Phosphine Sulfide Substituted Palladium(II) Complexes: Application in the Catalyzed Suzuki Cross-Coupling Process and in the Allylation of Secondary Amines
Authors of publication	Piechaczyk, Olivier; Doux, Marjolaine; Ricard, Louis; le Floch, Pascal
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	6
Pages of publication	1204
a	11.088 ± 0.001 Å
b	17.28 ± 0.001 Å
c	19.366 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3710.5 ± 0.4 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.0522
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0903
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178645 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/56.	4075651.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075651.cif
50602	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075651, 4075652, 4075653 via cif-deposit CGI script.	4075651.cif