Crystallography Open Database

Information card for entry 4314503

Preview

Coordinates	4314503.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H30 Cl3 F2 Ir N8
Calculated formula	C43 H29 F2 Ir N8
SMILES	[Ir]123([n]4c(c(nc5ccccc45)C)c4c2cc(F)cc4)([n]2c(c(nc4ccccc24)C)c2c3cc(F)cc2)[n]2c(cccc2)c2n1nc(n2)c1ccccc1
Title of publication	Efficient and Long-Time Stable Red Iridium(III) Complexes for Organic Light-Emitting Diodes Based on Quinoxaline Ligands
Authors of publication	Daniel Schneidenbach; Sven Ammermann; Marc Debeaux; Andreas Freund; Mike Zöllner; Constantin Daniliuc; Peter G. Jones; Wolfgang Kowalsky; Hans-Hermann Johannes
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	397 - 406
a	12.742 ± 0.0006 Å
b	16.2591 ± 0.001 Å
c	18.6472 ± 0.001 Å
α	90°
β	99.572 ± 0.002°
γ	90°
Cell volume	3809.4 ± 0.4 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0627
Weighted residual factors for all reflections included in the refinement	0.0659
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
179221 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/45.	4314503.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314503.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314503.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4314503.cif
7646	2011-02-02	../uploads/cif-deposit/cod/cif Adding structures of 4314503 via cif-deposit CGI script.	4314503.cif