Crystallography Open Database

Information card for entry 4113819

Preview

Coordinates	4113819.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H18 F9 Ir N6
Calculated formula	C30 H18 F9 Ir N6
Title of publication	Synthesis and Characterization of Facial and Meridional Tris-cyclometalated Iridium(III) Complexes
Authors of publication	Arnold B. Tamayo; Bert D. Alleyne; Peter I. Djurovich; Sergey Lamansky; Irina Tsyba; Nam N. Ho; Robert Bau; Mark E. Thompson
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	7377 - 7387
a	17.5088 ± 0.0013 Å
b	17.0833 ± 0.0012 Å
c	40.472 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	12105.5 ± 1.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0731
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1269
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
178909 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/38.	4113819.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113819.cif
67093	2012-09-19	cif/ Adding structures of 4113819 via cif-deposit CGI script.	4113819.cif