Crystallography Open Database

Information card for entry 4309901

Preview

Coordinates	4309901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H37 Cl4 Ir N6
Calculated formula	C44 H37 Cl4 Ir N6
SMILES	[Ir]123(=C4N(c5ccccc5N4c4ccccc14)C)(=C1N(c4ccccc4N1c1ccccc21)C)=C1N(c2ccccc2N1c1ccccc31)C.ClCCl.ClCCl
Title of publication	Blue and Near-UV Phosphorescence from Iridium Complexes with Cyclometalated Pyrazolyl or N-Heterocyclic Carbene Ligands
Authors of publication	Tissa Sajoto; Peter I. Djurovich; Arnold Tamayo; Muhammed Yousufuddin; Robert Bau; Mark E. Thompson; Russell J. Holmes; Stephen R. Forrest
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	7992 - 8003
a	14.4106 ± 0.0013 Å
b	20.9 ± 0.0019 Å
c	14.5159 ± 0.0013 Å
α	90°
β	116.061 ± 0.001°
γ	90°
Cell volume	3927.4 ± 0.6 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 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	0.0855
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1277
Weighted residual factors for all reflections included in the refinement	0.1427
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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
179137 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/99.	4309901.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309901.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309901.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.	4309901.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).	4309901.cif