Crystallography Open Database

Information card for entry 1506304

Preview

Coordinates	1506304.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 F6 N4 O8 Pd2 S2
Calculated formula	C22 H18 F6 N4 O8 Pd2 S2
SMILES	[Pd]12([n]3c(c4[n]2cccc4)cccc3)[OH][Pd]2([n]3c(c4[n]2cccc4)cccc3)([OH]1).S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Cationic palladium(II)-catalyzed addition of arylboronic acids to nitriles. One-step synthesis of benzofurans from phenoxyacetonitriles.
Authors of publication	Zhao, Baowei; Lu, Xiyan
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	26
Pages of publication	5987 - 5990
a	7.7003 ± 0.0009 Å
b	12.9161 ± 0.0015 Å
c	14.763 ± 0.0017 Å
α	87.536 ± 0.002°
β	84.658 ± 0.002°
γ	74.544 ± 0.002°
Cell volume	1408.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0716
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.118
Weighted residual factors for all reflections included in the refinement	0.1255
Goodness-of-fit parameter for all reflections included in the refinement	0.91
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506304.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506304.cif
48172	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506304 via cif-deposit CGI script.	1506304.cif