Crystallography Open Database

Information card for entry 4080478

Preview

Coordinates	4080478.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H36 F3 N3 O4 Pd S
Calculated formula	C30 H36 F3 N3 O4 Pd S
SMILES	[Pd]12(C(=C(c3c(cccc3)CCC(=[O]1)N)c1ccccc1)c1ccccc1)[N](C)(C)CC[N]2(C)C.C(S(=O)(=O)[O-])(F)(F)F
Title of publication	Synthesis and Reactivity of Ortho-Palladated 3-Phenylpropanamides. Insertion of CO, XyNC, and Alkynes into the Pd‒C Bond. Synthesis of Seven- and Nine-Membered Palladacycles and Benzazepine- and Benzazonine-Based Heterocycles
Authors of publication	Frutos-Pedreño, Roberto; González-Herrero, Pablo; Vicente, José; Jones, Peter G.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	6
Pages of publication	1892
a	25.0366 ± 0.0005 Å
b	9.8044 ± 0.0002 Å
c	25.8625 ± 0.0005 Å
α	90°
β	97.947 ± 0.002°
γ	90°
Cell volume	6287.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.025
Residual factor for significantly intense reflections	0.022
Weighted residual factors for significantly intense reflections	0.0521
Weighted residual factors for all reflections included in the refinement	0.0536
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
178693 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/04.	4080478.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4080478.cif
85936	2013-05-07	cif/ Adding structures of 4080475, 4080476, 4080477, 4080478, 4080479, 4080480 via cif-deposit CGI script.	4080478.cif