Crystallography Open Database

Information card for entry 4309065

Preview

Coordinates	4309065.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C48 H43 F18 Ir N13 P3
Calculated formula	C48 H43 F18 Ir N13 P3
SMILES	[Ir]1234([n]5c6ccccc6n(C)c5c5[n]1c(ccc5)c1[n]2c2c(n1C)cccc2)[n]1c2ccccc2n(C)c1c1[n]3c(ccc1)c1[n]4c2c(n1C)cccc2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.N#CC
Title of publication	Syntheses and Properties of Emissive Iridium(III) Complexes with Tridentate Benzimidazole Derivatives
Authors of publication	Tomona Yutaka; Shinya Obara; Satoshi Ogawa; Koichi Nozaki; Noriaki Ikeda; Takeshi Ohno; Youichi Ishii; Ken Sakai; Masa-aki Haga
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	4737 - 4746
a	15.2218 ± 0.0012 Å
b	19.3547 ± 0.0016 Å
c	18.8514 ± 0.0015 Å
α	90°
β	91.368 ± 0.002°
γ	90°
Cell volume	5552.3 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0515
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
301836 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure.	4309065.cif
179128	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 4/30/90.	4309065.cif
171413	2015-12-10	cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic tags with values 'none', 'NONE' from multiple entries.	4309065.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	4309065.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309065.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309065.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.	4309065.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).	4309065.cif