Crystallography Open Database

Information card for entry 4106334

Preview

Coordinates	4106334.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46.5 H45 B Cl3 Ir N2
Calculated formula	C46.5 H45 B Cl3 Ir N2
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	11.062 ± 0.004 Å
b	13.329 ± 0.005 Å
c	13.883 ± 0.005 Å
α	89.968 ± 0.006°
β	87.718 ± 0.006°
γ	74.061 ± 0.006°
Cell volume	1966.6 ± 1.2 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 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	0.0673
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.067
Weighted residual factors for all reflections included in the refinement	0.072
Goodness-of-fit parameter for all reflections included in the refinement	0.832
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	4106334.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106334.cif
53133	2012-04-17	cif/ Adding structures of 4106334 via cif-deposit CGI script.	4106334.cif