Crystallography Open Database

Information card for entry 4079251

Preview

Coordinates	4079251.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Complex_12
Formula	C46 H46 Br2 N10 Pd S2
Calculated formula	C46 H46 Br2 N10 Pd S2
SMILES	[Pd]12([S]=C3N(Cc4ccccc4)C=CN3CN3C=2N(Cc2ccccc2)C=C3)[S]=C2N(Cc3ccccc3)C=CN2CN2C=1N(Cc1ccccc1)C=C2.[Br-].[Br-].N#CC.N#CC
Title of publication	Silver and Palladium Complexes Containing Ditopic N-Heterocyclic Carbene‒Thione Ligands
Authors of publication	Slivarichova, Miriam; Reading, Eamonn; Haddow, Mairi F.; Othman, Hafiizah; Owen, Gareth R.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	18
Pages of publication	6595
a	13.0646 ± 0.0011 Å
b	26.493 ± 0.002 Å
c	14.1483 ± 0.0012 Å
α	90°
β	109.983 ± 0.001°
γ	90°
Cell volume	4602.2 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0367
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.072
Weighted residual factors for all reflections included in the refinement	0.0753
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
178681 (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 4/07/92.	4079251.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079251.cif
72373	2013-01-21	cif/ Adding structures of 4079248, 4079249, 4079250, 4079251, 4079252, 4079253, 4079254, 4079255 via cif-deposit CGI script.	4079251.cif