Crystallography Open Database

Information card for entry 4117404

Preview

Coordinates	4117404.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H40 N4 O Pd
Calculated formula	C26 H40 N4 O Pd
SMILES	[Pd]1([n]2c3cccc2CN(Cc2[n]1c(ccc2)CN(C3)C(C)(C)C)C(C)(C)C)(C)CC(=O)C
Title of publication	The Aerobic Oxidation of a Pd(II) Dimethyl Complex Leads to Selective Ethane Elimination from a Pd(III) Intermediate
Authors of publication	Julia R. Khusnutdinova; Nigam P. Rath; Liviu M. Mirica
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	2414 - 2422
a	10.177 ± 0.003 Å
b	10.326 ± 0.003 Å
c	13.38 ± 0.004 Å
α	74.828 ± 0.016°
β	71.245 ± 0.013°
γ	83.583 ± 0.014°
Cell volume	1284.4 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1443
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.1594
Weighted residual factors for all reflections included in the refinement	0.1892
Goodness-of-fit parameter for all reflections included in the refinement	0.944
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
178945 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/74.	4117404.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 {}'	4117404.cif
74481	2013-02-27	cif/ Adding structures of 4117404 via cif-deposit CGI script.	4117404.cif