Crystallography Open Database

Information card for entry 4123013

Preview

Coordinates	4123013.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H42 F6 O7 P2 Pd S2
Calculated formula	C20 H42 F6 O7 P2 Pd S2
SMILES	CC(C)(C)[P]1(C(C)(C)C)CC[P](C(C)(C)C)(C(C)(C)C)[Pd]1([OH2])OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	A Comprehensive Mechanistic Picture of the Isomerizing Alkoxycarbonylation of Plant Oils
Authors of publication	Roesle, Philipp; Caporaso, Lucia; Schnitte, Manuel; Goldbach, Verena; Cavallo, Luigi; Mecking, Stefan
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141121132036004
a	11.204 ± 0.0005 Å
b	15.3731 ± 0.0007 Å
c	19.3918 ± 0.0008 Å
α	90°
β	118.028 ± 0.003°
γ	90°
Cell volume	2948.3 ± 0.2 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	0.0327
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for significantly intense reflections	0.0581
Weighted residual factors for all reflections included in the refinement	0.06
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
179032 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/30.	4123013.cif
127836	2014-11-22	cif/ Adding structures of 4123013 via cif-deposit CGI script.	4123013.cif