Crystallography Open Database

Information card for entry 4079250

Preview

Coordinates	4079250.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Complex_9
Formula	C18 H24 Br2 N8 Pd S2
Calculated formula	C18 H24 Br2 N8 Pd S2
SMILES	C12N(C=CN1CN1C(N(C=C1)C)=[Pd]1([S]=2)=C2N(CN3C(N(C=C3)C)=[S]1)C=CN2C)C.[Br-].[Br-]
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	8.2063 ± 0.0007 Å
b	35.516 ± 0.003 Å
c	37.039 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	10795.2 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.0795
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1141
Weighted residual factors for all reflections included in the refinement	0.1192
Goodness-of-fit parameter for all reflections included in the refinement	1.136
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.	4079250.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079250.cif
72373	2013-01-21	cif/ Adding structures of 4079248, 4079249, 4079250, 4079251, 4079252, 4079253, 4079254, 4079255 via cif-deposit CGI script.	4079250.cif