Crystallography Open Database

Information card for entry 4123018

Preview

Coordinates	4123018.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H51 F3 O3 P2 Pd S
Calculated formula	C29 H51 F3 O3 P2 Pd S
SMILES	C1[CH]2=[CH](C)[Pd]312[P](C(C)(C)C)(C(C)(C)C)Cc1ccccc1C[P]3(C(C)(C)C)C(C)(C)C.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	10.3945 ± 0.0004 Å
b	20.9158 ± 0.001 Å
c	15.8422 ± 0.0008 Å
α	90°
β	110.059 ± 0.003°
γ	90°
Cell volume	3235.3 ± 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	0.0584
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1155
Weighted residual factors for all reflections included in the refinement	0.1205
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	4123018.cif
127841	2014-11-22	cif/ Adding structures of 4123018 via cif-deposit CGI script.	4123018.cif