Crystallography Open Database

Information card for entry 7201956

7201955 << 7201956 >> 7201957

Preview

Coordinates	7201956.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H48 Cl3 Ir N6 O3
Calculated formula	C66 H48 Cl3 Ir N6 O3
SMILES	[Ir]123(c4c(c5c6ccccc6c(n[n]15)Oc1c(cccc1C)C)ccc(Cl)c4)(c1c(c4c5ccccc5c(n[n]24)Oc2c(cccc2C)C)ccc(Cl)c1)c1c(c2c4ccccc4c(n[n]32)Oc2c(cccc2C)C)ccc(Cl)c1
Title of publication	Nearly 100% internal phosphorescence efficiency in a polymer light-emitting diode using a new iridium complex phosphor
Authors of publication	Tong, Bihai; Mei, Qunbo; Wang, Shuanjin; Fang, Yuan; Meng, Yuezhong; Wang, Biao
Journal of publication	Journal of Materials Chemistry
Year of publication	2008
Journal volume	18
Journal issue	14
Pages of publication	1636
a	15.6727 ± 0.0019 Å
b	20.528 ± 0.002 Å
c	17.462 ± 0.002 Å
α	90°
β	91.444 ± 0.002°
γ	90°
Cell volume	5616.3 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0608
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0707
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
180350 (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 7/20/19.	7201956.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7201956.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7201956.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.	7201956.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7201956.cif