Crystallography Open Database

Information card for entry 4078015

Preview

Coordinates	4078015.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H37 Cl3 O6 P2 Pd S
Calculated formula	C40 H37 Cl3 O6 P2 Pd S
SMILES	C[Pd]1(OS(=O)(=O)c2c(cccc2)[P]1(c1ccccc1OC)c1ccccc1OC)[O]=P(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl
Title of publication	Limits of Activity: Weakly Coordinating Ligands in Arylphosphinesulfonato Palladium(II) Polymerization Catalysts
Authors of publication	Neuwald, Boris; Ölscher, Franz; Göttker-Schnetmann, Inigo; Mecking, Stefan
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	8
Pages of publication	3128
a	14.2186 ± 0.0005 Å
b	10.622 ± 0.0005 Å
c	29.5485 ± 0.0012 Å
α	90°
β	115.328 ± 0.003°
γ	90°
Cell volume	4033.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0647
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.1036
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
178669 (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 4/07/80.	4078015.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078015.cif
57667	2012-05-18	cif/ Adding structures of 4078013, 4078014, 4078015 via cif-deposit CGI script.	4078015.cif