Crystallography Open Database

Information card for entry 4112508

Preview

Coordinates	4112508.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H48 Cl2 N4 Pd
Calculated formula	C42 H48 Cl2 N4 Pd
SMILES	[Pd](Cl)(Cl)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1n(c[n+](c1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Structure and Reactivity of "Unusual" N-Heterocyclic Carbene (NHC) Palladium Complexes Synthesized from Imidazolium Salts
Authors of publication	Hélène Lebel; Marc K. Janes; André B. Charette; Steven P. Nolan
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	5046 - 5047
a	50.4 ± 0.003 Å
b	10.9732 ± 0.0006 Å
c	32.3863 ± 0.0018 Å
α	90°
β	127.41 ± 0.002°
γ	90°
Cell volume	14227 ± 1.4 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.105
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	0.814
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178896 (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 4/11/25.	4112508.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 {}'	4112508.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112508.cif
64900	2012-08-30	cif/ Adding structures of 4112508 via cif-deposit CGI script.	4112508.cif