Crystallography Open Database

Information card for entry 4123015

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Structure parameters

Formula	C22 H44 F6 O6 P2 Pd S2
Calculated formula	C22 H44 F6 O6 P2 Pd S2
SMILES	CC(C)(C)[P]1(C(C)(C)C)CCCC[P](C(C)(C)C)(C(C)(C)C)[Pd]21OS(C(F)(F)F)(=[O]2)=O.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	10.7915 ± 0.0006 Å
b	11.2935 ± 0.0006 Å
c	12.4906 ± 0.0007 Å
α	89.818 ± 0.005°
β	85.071 ± 0.005°
γ	86.76 ± 0.005°
Cell volume	1514.22 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0306
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0516
Weighted residual factors for all reflections included in the refinement	0.0525
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	4123015.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.	4123015.cif
127838	2014-11-22	cif/ Adding structures of 4123015 via cif-deposit CGI script.	4123015.cif