Crystallography Open Database

Information card for entry 2242640

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Structure parameters

Common name	18062zz
Chemical name	Bis[2-(4-<i>tert</i>-butylpyridin-2-yl)-3,5-difluorophenyl-κ^2^<i>N</i>,<i>C</i>^1^](picolinato-κ^2^<i>N</i>,<i>O</i>)iridium(III)
Formula	C36 H32 F4 Ir N3 O2
Calculated formula	C36 H32 F4 Ir N3 O2
SMILES	[Ir]123(c4cc(F)cc(F)c4c4cc(cc[n]14)C(C)(C)C)(c1cc(F)cc(F)c1c1cc(cc[n]21)C(C)(C)C)OC(=O)c1cccc[n]31
Title of publication	The crystal structure of bis{3,5-difluoro-2-[4-(2,4,6-trimethylphenyl)pyridin-2-yl]phenyl}(picolinato)iridium(III) and its 4-<i>tert</i>-butylpyridin-2-yl analogue
Authors of publication	Sanner, Robert D.; Young, Jr, Victor G.
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	10
Pages of publication	1467 - 1470
a	14.7519 ± 0.0007 Å
b	14.4121 ± 0.0007 Å
c	18.5425 ± 0.0008 Å
α	90°
β	104.776 ± 0.0019°
γ	90°
Cell volume	3811.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0405
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0526
Weighted residual factors for all reflections included in the refinement	0.0574
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	Yes

Version history

Revision	Date	Message	Files
211110 (current)	2018-09-22	cif/ hkl/ Adding structures of 2242639, 2242640 via cif-deposit CGI script.	2242640.cif 2242640.hkl