Crystallography Open Database

Information card for entry 4079743

Preview

Coordinates	4079743.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H68 B F24 Ir N4
Calculated formula	C76 H68 B F24 Ir N4
Title of publication	Sterically Encumbered Iridium Bis(N-heterocyclic carbene) Complexes: Air-Stable 14-Electron Cations and Facile Degenerate C‒H Activation
Authors of publication	Phillips, Nicholas; Rowles, Johnny; Kelly, Michael J.; Riddlestone, Ian; Rees, Nicholas H.; Dervisi, Athanasia; Fallis, Ian A.; Aldridge, Simon
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	23
Pages of publication	8075
a	15.11 ± 0.0003 Å
b	17.1158 ± 0.0004 Å
c	17.3974 ± 0.0004 Å
α	63.004 ± 0.002°
β	66.1775 ± 0.0019°
γ	75.0989 ± 0.0019°
Cell volume	3652.43 ± 0.16 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0351
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for all reflections	0.0829
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.0829
Goodness-of-fit parameter for all reflections included in the refinement	0.9077
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4079743.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079743.cif
72545	2013-01-21	cif/ Adding structures of 4079741, 4079742, 4079743, 4079744, 4079745, 4079746 via cif-deposit CGI script.	4079743.cif