Crystallography Open Database

Information card for entry 4078013

Preview

Coordinates	4078013.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H29 O7 P Pd S
Calculated formula	C23 H29 O7 P Pd S
SMILES	[Pd]1([P](c2c(S(=O)(=O)O1)cccc2)(c1ccccc1OC)c1c(OC)cccc1)([OH]C)C.OC
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	11.4001 ± 0.0006 Å
b	14.0634 ± 0.0006 Å
c	15.5159 ± 0.0009 Å
α	90°
β	93.681 ± 0.005°
γ	90°
Cell volume	2482.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0346
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0571
Weighted residual factors for all reflections included in the refinement	0.0594
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	4078013.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078013.cif
57667	2012-05-18	cif/ Adding structures of 4078013, 4078014, 4078015 via cif-deposit CGI script.	4078013.cif