Crystallography Open Database

Information card for entry 4123016

Preview

Coordinates	4123016.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H81 F3 O4 P4 Pd2 S
Calculated formula	C38 H81 F3 O4 P4 Pd2 S
SMILES	C1(=O)[Pd]23([P](C(C)(C)C)(C(C)(C)C)CC[P]2(C(C)(C)C)C(C)(C)C)[Pd]21([H]3)[P](C(C)(C)C)(C(C)(C)C)CC[P]2(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	13.3167 ± 0.0008 Å
b	11.4282 ± 0.0005 Å
c	16.5889 ± 0.001 Å
α	90°
β	112.288 ± 0.005°
γ	90°
Cell volume	2336 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0276
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.0626
Weighted residual factors for all reflections included in the refinement	0.0632
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	4123016.cif
127839	2014-11-22	cif/ Adding structures of 4123016 via cif-deposit CGI script.	4123016.cif