Crystallography Open Database

Information card for entry 4077289

Preview

Coordinates	4077289.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H41 F3 N4 O5 Pd S
Calculated formula	C39 H41 F3 N4 O5 Pd S
SMILES	[Pd]1([n]2c(c3[n]1cccc3)cccc2)(/C(=N\c1c(cccc1C)C)c1c(O)cccc1)C#[N]c1c(cccc1C)C.S(=O)(=O)([O-])C(F)(F)F.CCOCC
Title of publication	Synthesis of Ortho-Palladated Phenol Derivatives. Study of Their Reactivity with Carbon Monoxide and Isonitriles
Authors of publication	Vicente, José; Abad, José-Antonio; Förtsch, Walter; Jones, Peter G.; Fischer, Axel K.
Journal of publication	Organometallics
Year of publication	2001
Journal volume	20
Journal issue	13
Pages of publication	2704
a	8.5339 ± 0.0003 Å
b	14.9785 ± 0.0004 Å
c	17.2207 ± 0.0004 Å
α	112.118 ± 0.003°
β	95.685 ± 0.003°
γ	101.822 ± 0.003°
Cell volume	1957.95 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0466
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0773
Weighted residual factors for all reflections included in the refinement	0.0836
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
178661 (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 4/07/72.	4077289.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077289.cif
54277	2012-04-24	cif/ Adding structures of 4077285, 4077286, 4077287, 4077288, 4077289, 4077290 via cif-deposit CGI script.	4077289.cif