Crystallography Open Database

Information card for entry 4075209

Preview

Coordinates	4075209.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H11 F3 N2 O5 Pd S
Calculated formula	C17 H11 F3 N2 O5 Pd S
SMILES	c1cccc2[n]1[Pd]1(c3c(cccc3Oc3cccc[n]13)O2)OS(=O)(=O)C(F)(F)F
Title of publication	Palladium Pincer Complexes with Reduced Bond Angle Strain: Efficient Catalysts for the Heck Reaction
Authors of publication	Yoon, Myeong Sik; Ryu, Dowook; Kim, Jeongryul; Ahn, Kyo Han
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	10
Pages of publication	2409
a	24.04 ± 0.008 Å
b	7.67 ± 0.002 Å
c	11.429 ± 0.004 Å
α	90°
β	118.387 ± 0.006°
γ	90°
Cell volume	1854 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0678
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1385
Weighted residual factors for all reflections included in the refinement	0.1499
Goodness-of-fit parameter for all reflections included in the refinement	0.965
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
178641 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/52.	4075209.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075209.cif
49119	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075209 via cif-deposit CGI script.	4075209.cif