Crystallography Open Database

Information card for entry 4079742

Preview

Coordinates	4079742.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H59 Ir N4
Calculated formula	C46 H59 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	32.1355 ± 0.0004 Å
b	20.8001 ± 0.0003 Å
c	20.6871 ± 0.0003 Å
α	90°
β	120.27 ± 0.0006°
γ	90°
Cell volume	11942.5 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1077
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for all reflections	0.1022
Weighted residual factors for significantly intense reflections	0.0673
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	0.9979
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
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.	4079742.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079742.cif
72545	2013-01-21	cif/ Adding structures of 4079741, 4079742, 4079743, 4079744, 4079745, 4079746 via cif-deposit CGI script.	4079742.cif