Crystallography Open Database

Information card for entry 4334594

Preview

Coordinates	4334594.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H34 F6 Ir N3 O2 P2
Calculated formula	C48 H34 F6 Ir N3 O2 P2
SMILES	[Ir]123(c4c(c5[n]1cccc5)c(C(F)(F)F)ccc4)([n]1ccccc1c1c3cccc1C(F)(F)F)[O]=P(N=P(O2)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
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	9.7148 ± 0.0014 Å
b	20.775 ± 0.003 Å
c	20.991 ± 0.003 Å
α	90°
β	102.074 ± 0.002°
γ	90°
Cell volume	4142.8 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0289
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.0523
Weighted residual factors for all reflections included in the refinement	0.0536
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	4334594.cif
100462	2014-02-06	cif/ Adding structures of 4334594 via cif-deposit CGI script.	4334594.cif