Crystallography Open Database

Information card for entry 4078014

Preview

Coordinates	4078014.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H48 O6 P2 Pd S
Calculated formula	C33 H48 O6 P2 Pd S
SMILES	C[Pd]1(OS(=O)(=O)c2c(cccc2)[P]1(c1c(cccc1)OC)c1c(cccc1)OC)[O]=P(CCCC)(CCCC)CCCC
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	12.0993 ± 0.0008 Å
b	12.0348 ± 0.0008 Å
c	13.4363 ± 0.0008 Å
α	77.079 ± 0.005°
β	69.231 ± 0.005°
γ	75.256 ± 0.005°
Cell volume	1749.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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.	4078014.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078014.cif
57667	2012-05-18	cif/ Adding structures of 4078013, 4078014, 4078015 via cif-deposit CGI script.	4078014.cif