Crystallography Open Database

Information card for entry 4081145

Preview

Coordinates	4081145.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(Fc-NHC)2Ir(COD)][Cl]
Formula	C55 H62 Cl3 Fe2 Ir N4 O
Calculated formula	C55 H62 Cl3 Fe2 Ir N4 O
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	17.991 ± 0.01 Å
b	10.641 ± 0.006 Å
c	26.749 ± 0.015 Å
α	90 ± 0°
β	92.6051 ± 0.0095°
γ	90 ± 0°
Cell volume	5116 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0654
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.1315
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4081145.cif
88012	2013-08-27	cif/ Adding structures of 4081145, 4081146, 4081147 via cif-deposit CGI script.	4081145.cif