Crystallography Open Database

Information card for entry 7203621

7203620 << 7203621 >> 7203622

Preview

Coordinates	7203621.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bis(kappa$2!(C$2!,N)-2-phenylpyridine)(kappa$2!(N,O)-5,7- diphenyl-8-quinolinolate)iridium(iii)
Chemical name	bis(κ^2^(C^2^,N)-2-phenylpyridine)(κ^2^(N,O)-5,7-diphenyl-8- quinolinolate)iridium(III)
Formula	C43 H30 Ir N3 O
Calculated formula	C43 H30 Ir N3 O
SMILES	[Ir]123(Oc4c(cc(c5ccc[n]1c45)c1ccccc1)c1ccccc1)([n]1ccccc1c1ccccc21)[n]1ccccc1c1ccccc31
Title of publication	WPLEDs prepared from main-chain fluorene?iridium(iii) polymers
Authors of publication	Kappaun, Stefan; Eder, Sabrina; Sax, Stefan; Saf, Robert; Mereiter, Kurt; List, Emil J. W.; Slugovc, Christian
Journal of publication	Journal of Materials Chemistry
Year of publication	2006
Journal volume	16
Journal issue	45
Pages of publication	4389
a	16.8813 ± 0.001 Å
b	9.6871 ± 0.0006 Å
c	20.1273 ± 0.0011 Å
α	90°
β	105.117 ± 0.001°
γ	90°
Cell volume	3177.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0297
Residual factor for significantly intense reflections	0.0223
Weighted residual factors for significantly intense reflections	0.0485
Weighted residual factors for all reflections included in the refinement	0.0514
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7203621.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203621.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203621.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.	7203621.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203621.cif