Crystallography Open Database

Information card for entry 7200401

7200400 << 7200401 >> 7200402

Preview

Coordinates	7200401.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H31 Cl4 Ir N2 O4
Calculated formula	C43 H31 Cl4 Ir N2 O4
SMILES	c12cc3c4ccccc4C(=O)c3cc1c1cccc[n]1[Ir]132(c2cc4c5ccccc5C(=O)c4cc2c2cccc[n]12)[O]=C(C)C=C(C)O3.C(Cl)Cl.C(Cl)Cl
Title of publication	A versatile color tuning strategy for iridium(III) and platinum(II) electrophosphors by shifting the charge-transfer states with an electron-deficient core
Authors of publication	Zhou, Gui-Jiang; Wang, Qi; Wong, Wai-Yeung; Ma, Dongge; Wang, Lixiang; Lin, Zhenyang
Journal of publication	Journal of Materials Chemistry
Year of publication	2009
Journal volume	19
Journal issue	13
Pages of publication	1872
a	12.2247 ± 0.0018 Å
b	13.728 ± 0.002 Å
c	13.838 ± 0.002 Å
α	63.248 ± 0.002°
β	74.128 ± 0.002°
γ	74.473 ± 0.003°
Cell volume	1966.2 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
180335 (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 7/20/04.	7200401.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7200401.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7200401.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.	7200401.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7200401.cif