Crystallography Open Database

Information card for entry 4079249

Preview

Coordinates	4079249.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Complex_6
Formula	C42 H40 Ag2 Br2 N8 S2
Calculated formula	C42 H40 Ag2 Br2 N8 S2
SMILES	C12N(C=CN1Cc1ccccc1)CN1C(N(CC1)Cc1ccccc1)=[Ag]1([S]=2)[Br][Ag]2(=C3N(CN4C(N(Cc5ccccc5)C=C4)=[S]2)C=CN3Cc2ccccc2)[Br]1
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	12.4284 ± 0.0007 Å
b	11.4574 ± 0.0006 Å
c	15.0842 ± 0.0008 Å
α	90°
β	107.529 ± 0.002°
γ	90°
Cell volume	2048.21 ± 0.19 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	0.0405
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.0761
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4079249.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079249.cif
72373	2013-01-21	cif/ Adding structures of 4079248, 4079249, 4079250, 4079251, 4079252, 4079253, 4079254, 4079255 via cif-deposit CGI script.	4079249.cif