Crystallography Open Database

Information card for entry 7201485

7201484 << 7201485 >> 7201486

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Coordinates	7201485.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H35 Ir N4 S2
Calculated formula	C39 H35 Ir N4 S2
SMILES	c1ccc2c(c1)sc1c3ccccc3[Ir]34(c5c(c6[n]3c3c(cccc3)s6)cccc5)([n]21)[N](=C(c1ccccc1)N4C(C)C)C(C)C
Title of publication	Very high-efficiency red-electroluminescence devices based on an amidinate-ligated phosphorescent iridium complex
Authors of publication	Peng, Tai; Bi, Hai; Liu, Yu; Fan, Yan; Gao, Hongze; Wang, Yue; Hou, Zhaomin
Journal of publication	Journal of Materials Chemistry
Year of publication	2009
Journal volume	19
Journal issue	43
Pages of publication	8072
a	8.9808 ± 0.0018 Å
b	16.334 ± 0.003 Å
c	22.781 ± 0.005 Å
α	90°
β	90.39 ± 0.03°
γ	90°
Cell volume	3341.7 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0423
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0826
Weighted residual factors for all reflections included in the refinement	0.0877
Goodness-of-fit parameter for all reflections included in the refinement	0.952
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
180345 (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 7/20/14.	7201485.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7201485.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7201485.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7201485.cif
31986	2012-01-04	cif/ Changing more tags to match the dictionary specifications: -_diffrn_standards_interval_count none -_diffrn_standards_interval_time none -_diffrn_standards_number none +_diffrn_standards_interval_count 0 +_diffrn_standards_interval_time . +_diffrn_standards_number 0	7201485.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	7201485.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.	7201485.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7201485.cif