Crystallography Open Database

Information card for entry 4123017

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Structure parameters

Formula	C13 H26 F6 O6 P2 Pd S2
Calculated formula	C13 H26 F6 O6 P2 Pd S2
SMILES	CC[P]1(CC)CCC[P](CC)(CC)[Pd]1(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
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	14.3747 ± 0.0007 Å
b	9.705 ± 0.0003 Å
c	17.8111 ± 0.0009 Å
α	90°
β	112.703 ± 0.004°
γ	90°
Cell volume	2292.24 ± 0.19 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	0.0369
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0601
Weighted residual factors for all reflections included in the refinement	0.0624
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4123017.cif
179032	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.	4123017.cif
127840	2014-11-22	cif/ Adding structures of 4123017 via cif-deposit CGI script.	4123017.cif