Crystallography Open Database

Information card for entry 4308773

Preview

Coordinates	4308773.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H33 Cl2 F3 Ir N7
Calculated formula	C50 H33 Cl2 F3 Ir N7
SMILES	[Ir]123([n]4ccccc4c4n1nc(c4)C(F)(F)F)([n]1c(c4c2cccc4)c(nc2c1cccc2)c1ccccc1)[n]1c(c2c3cccc2)c(nc2c1cccc2)c1ccccc1.C(Cl)Cl
Title of publication	Iridium(III) Complexes with Orthometalated Quinoxaline Ligands: Subtle Tuning of Emission to the Saturated Red Color
Authors of publication	Fu-Ming Hwang; Hsing-Yi Chen; Po-Shen Chen; Chao-Shiuan Liu; Yun Chi; Ching-Fong Shu; Fang-Iy Wu; Pi-Tai Chou; Shie-Ming Peng; Gene-Hsiang Lee
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	1344 - 1353
a	11.15 ± 0.0005 Å
b	12.5173 ± 0.0005 Å
c	17.0626 ± 0.0007 Å
α	100.415 ± 0.0008°
β	92.6985 ± 0.0009°
γ	114.95 ± 0.0008°
Cell volume	2103.16 ± 0.15 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0352
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0724
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
179125 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/87.	4308773.cif
120081	2014-07-11	Adding DOIs to range 4/30 structures.	4308773.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308773.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.	4308773.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4308773.cif