Crystallography Open Database

Information card for entry 4106335

Preview

Coordinates	4106335.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H31 F6 Ir N5 P
Calculated formula	C27 H31 F6 Ir N5 P
SMILES	[Ir]12([N]#CC)([N]#CC)([N]#CC)=C3N(C=CN3c3c(cc(cc3C2)C)C)c2c(cc(cc2C1)C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Iridium Complexes of the Doubly Cyclometalated NHC Ligand IMes''
Authors of publication	Janeth Navarro; Olga Torres; Marta Martín; Eduardo Sola
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	9738 - 9740
a	33.9769 ± 0.0015 Å
b	13.1349 ± 0.0006 Å
c	13.8166 ± 0.0006 Å
α	90 ± 0.001°
β	109.442 ± 0.001°
γ	90 ± 0.001°
Cell volume	5814.5 ± 0.4 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	6
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	0.0564
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0613
Weighted residual factors for all reflections included in the refinement	0.0653
Goodness-of-fit parameter for all reflections included in the refinement	0.897
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
178809 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/63.	4106335.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106335.cif
53134	2012-04-17	cif/ Adding structures of 4106335 via cif-deposit CGI script.	4106335.cif