Crystallography Open Database

Information card for entry 4080946

Preview

Coordinates	4080946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H30 F3 I P2 Pd
Calculated formula	C38 H30 F3 I P2 Pd
SMILES	[Pd](C(F)=C(F)F)(I)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Carbon‒Fluorine Bond Activation of Tetrafluoroethylene on Palladium(0) and Nickel(0): Heat or Lewis Acidic Additive Promoted Oxidative Addition
Authors of publication	Ohashi, Masato; Shibata, Mitsutoshi; Saijo, Hiroki; Kambara, Tadashi; Ogoshi, Sensuke
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	13
Pages of publication	3631
a	12.04 ± 0.0012 Å
b	22.7606 ± 0.0018 Å
c	13.3116 ± 0.0013 Å
α	90°
β	110.433 ± 0.002°
γ	90°
Cell volume	3418.4 ± 0.6 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1727
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.1516
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4080946.cif
87957	2013-08-27	cif/ Adding structures of 4080940, 4080941, 4080942, 4080943, 4080944, 4080945, 4080946, 4080947, 4080948 via cif-deposit CGI script.	4080946.cif