Crystallography Open Database

Information card for entry 7203692

7203691 << 7203692 >> 7203693

Preview

Coordinates	7203692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H35 Ir N2 O2
Calculated formula	C47 H35 Ir N2 O2
SMILES	[Ir]123(OC(=CC(=[O]1)C)C)([n]1c(c4c2cccc4)cc(c2ccccc12)c1ccccc1)[n]1c(c2c3cccc2)cc(c2ccccc12)c1ccccc1
Title of publication	Tuning the emission and morphology of cyclometalated iridium complexes and their applications to organic light-emitting diodes
Authors of publication	Wu, Fang-Iy; Su, Huei-Jen; Shu, Ching-Fong; Luo, Liyang; Diau, Wei-Guang; Cheng, Chien-Hong; Duan, Jiun-Pey; Lee, Gene-Hsiang
Journal of publication	Journal of Materials Chemistry
Year of publication	2005
Journal volume	15
Journal issue	10
Pages of publication	1035
a	11.2451 ± 0.0005 Å
b	11.7178 ± 0.0005 Å
c	14.2394 ± 0.0006 Å
α	106.876 ± 0.001°
β	91.234 ± 0.001°
γ	100.583 ± 0.001°
Cell volume	1759.35 ± 0.13 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0405
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
180367 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/36.	7203692.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203692.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203692.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.	7203692.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203692.cif