Crystallography Open Database

Information card for entry 4083715

Preview

Coordinates	4083715.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18.5 H34 Cl2 O3 P2 Pd
Calculated formula	C18.5 H34 Cl2 O3 P2 Pd
SMILES	C[Pd]1(Cl)[O]=P(c2ccc(cc2[P]1(C(C)C)C(C)C)C)(OCC)OCC.C(Cl)Cl
Title of publication	Copolymerization of Ethylene and Methyl Acrylate by Cationic Palladium Catalysts That Contain Phosphine-Diethyl Phosphonate Ancillary Ligands
Authors of publication	Contrella, Nathan D.; Sampson, Jessica R.; Jordan, Richard F.
Journal of publication	Organometallics
Year of publication	2014
Pages of publication	140623145555006
a	12.149 ± 0.005 Å
b	13.962 ± 0.005 Å
c	16.151 ± 0.006 Å
α	104.042 ± 0.007°
β	112.074 ± 0.006°
γ	100.911 ± 0.007°
Cell volume	2340 ± 1.6 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	0.0625
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.0784
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	0.901
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
178726 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/37.	4083715.cif
158274	2015-09-24	cif/4 Fixing wrong Z values and formulae	4083715.cif
118021	2014-06-25	cif/ Adding structures of 4083715, 4083716, 4083717, 4083718, 4083719 via cif-deposit CGI script.	4083715.cif