Crystallography Open Database

Information card for entry 4310074

Preview

Coordinates	4310074.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37.5 H41 F6 Ir N6 O0.5 P
Calculated formula	C37.5 H41 F6 Ir N6 O0.5 P
SMILES	[Ir]123([n]4n(c5c2cccc5)ccc4)([n]2n(c4c3cccc4)ccc2)[n]2ccc(C(C)(C)C)cc2c2[n]1ccc(c2)C(C)(C)C.O=C(C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Cationic Bis-cyclometalated Iridium(III) Diimine Complexes and Their Use in Efficient Blue, Green, and Red Electroluminescent Devices
Authors of publication	Arnold B. Tamayo; Simona Garon; Tissa Sajoto; Peter I. Djurovich; Irina M. Tsyba; Robert Bau; Mark E. Thompson
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	8723 - 8732
a	14.337 ± 0.006 Å
b	12.524 ± 0.005 Å
c	23.755 ± 0.01 Å
α	90°
β	97.116 ± 0.007°
γ	90°
Cell volume	4233 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0689
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1496
Weighted residual factors for all reflections included in the refinement	0.1587
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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.	4310074.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310074.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310074.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4310074.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4310074.cif