Crystallography Open Database

Information card for entry 4081146

Preview

Coordinates	4081146.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(Fc-NHC)2Ir(COD)][Ir(COD)Cl]
Formula	C62 H72 Cl2 Fe2 Ir2 N4
Calculated formula	C62 H72 Cl2 Fe2 Ir2 N4
SMILES	C1(N(C=CN1C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)c1c(cc(cc1C)C)C)=[Ir]123([CH]4CC[CH]2=[CH]1CC[CH]3=4)=C1N(C=CN1C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)c1c(cc(cc1C)C)C.[CH]12=[CH]3CC[CH]4[Ir]13(Cl)([CH]=4CC2)Cl
Title of publication	Cationic Iridium Complexes Containing Anionic Iridium Counterions Supported by Redox-Active N-Heterocyclic Carbenes
Authors of publication	Arumugam, Kuppuswamy; Chang, Jinho; Lynch, Vincent M.; Bielawski, Christopher W.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	15
Pages of publication	4334
a	24.1836 ± 0.0012 Å
b	24.1836 ± 0.0012 Å
c	10.5165 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	6150.5 ± 0.5 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	6
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0569
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.1005
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178700 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/11.	4081146.cif
88012	2013-08-27	cif/ Adding structures of 4081145, 4081146, 4081147 via cif-deposit CGI script.	4081146.cif