Crystallography Open Database

Information card for entry 4113820

Preview

Coordinates	4113820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H21 Ir N6
Calculated formula	C27 H21 Ir N6
SMILES	[Ir]123([n]4n(c5c1cccc5)ccc4)([n]1n(c4c2cccc4)ccc1)[n]1n(c2c3cccc2)ccc1
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	23.125 ± 0.011 Å
b	23.125 ± 0.011 Å
c	8.854 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	4735 ± 5 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.0477
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0644
Weighted residual factors for all reflections included in the refinement	0.0675
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
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.	4113820.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113820.cif
67094	2012-09-19	cif/ Adding structures of 4113820 via cif-deposit CGI script.	4113820.cif