Crystallography Open Database

Information card for entry 2238710

Preview

Coordinates	2238710.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	[2,6-Difluoro-3-(pyridin-2-yl-κ<i>N</i>)pyridin-4-yl-κ<i>C</i>^4^](pentane-2,4-dionato-κ^2^<i>O</i>,<i>O</i>')iridium(III)
Formula	C25 H17 F4 Ir N4 O2
Calculated formula	C25 H17 F4 Ir N4 O2
SMILES	[Ir]123(OC(=CC(=[O]1)C)C)([n]1ccccc1c1c2cc(F)nc1F)[n]1ccccc1c1c3cc(F)nc1F
Title of publication	[2,6-Difluoro-3-(pyridin-2-yl-κ<i>N</i>)pyridin-4-yl-κ<i>C</i>^4^](pentane-2,4-dionato-κ^2^<i>O</i>,<i>O</i>')iridium(III)
Authors of publication	Luo, Kaijun; Zhang, Chenyang; Jia, Juan; Luo, Daibing
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	m590
a	7.7126 ± 0.0002 Å
b	18.2039 ± 0.0005 Å
c	16.3534 ± 0.0004 Å
α	90°
β	99.371 ± 0.003°
γ	90°
Cell volume	2265.37 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.0467
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0607
Weighted residual factors for all reflections included in the refinement	0.0661
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238710.cif
91100	2013-12-09	cif/ Adding structures of 2238710 via cif-deposit CGI script.	2238710.cif