Crystallography Open Database

Information card for entry 4334596

Preview

Coordinates	4334596.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H32 F12 Ir N3 O2 P2
Calculated formula	C50 H32 F12 Ir N3 O2 P2
SMILES	[Ir]123([O]=P(N=P(O1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([n]1ccccc1c1c3c(cc(c1)C(F)(F)F)C(F)(F)F)[n]1c(c3c2c(cc(c3)C(F)(F)F)C(F)(F)F)cccc1
Title of publication	Syntheses, Photoluminescence, and Electroluminescence of a Series of Iridium Complexes with Trifluoromethyl-Substituted 2-Phenylpyridine as the Main Ligands and Tetraphenylimidodiphosphinate as the Ancillary Ligand
Authors of publication	Qiu-Lei Xu; Cheng-Cheng Wang; Tian-Yi Li; Ming-Yu Teng; Song Zhang; Yi-Ming Jing; Xu Yang; Wei-Nan Li; Chen Lin; You-Xuan Zheng; Jing-Lin Zuo; Xiao-Zeng You
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	4916 - 4925
a	10.7141 ± 0.0003 Å
b	11.7373 ± 0.0004 Å
c	18.7457 ± 0.0006 Å
α	79.904 ± 0.001°
β	84.43 ± 0.001°
γ	87.982 ± 0.001°
Cell volume	2309.5 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0571
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.149
Weighted residual factors for all reflections included in the refinement	0.1505
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
179448 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/45.	4334596.cif
100464	2014-02-06	cif/ Adding structures of 4334596 via cif-deposit CGI script.	4334596.cif