Crystallography Open Database

Information card for entry 4117405

Preview

Coordinates	4117405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H42 N4 Pd
Calculated formula	C32 H42 N4 Pd
SMILES	[Pd]1([n]2c3cccc2CN(Cc2[n]1c(ccc2)CN(C3)C(C)(C)C)C(C)(C)C)(C)C#Cc1ccc(cc1)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	12.6897 ± 0.0012 Å
b	15.4709 ± 0.0014 Å
c	14.5349 ± 0.0013 Å
α	90°
β	94.934 ± 0.006°
γ	90°
Cell volume	2842.9 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.029
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.048
Weighted residual factors for all reflections included in the refinement	0.0497
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	4117405.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 {}'	4117405.cif
74482	2013-02-27	cif/ Adding structures of 4117405 via cif-deposit CGI script.	4117405.cif