Crystallography Open Database

Information card for entry 2242639

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Structure parameters

Common name	18043zz
Chemical name	Bis{3,5-difluoro-2-[4-(2,4,6-trimethylphenyl)pyridin-2-yl]phenyl-κ^2^<i>N</i>,<i>C</i>^1^}(picolinato-κ^2^<i>N</i>,<i>O</i>)iridium(III)
Formula	C46 H36 F4 Ir N3 O2
Calculated formula	C46 H36 F4 Ir N3 O2
SMILES	[Ir]123(c4cc(F)cc(F)c4c4cc(cc[n]14)c1c(cc(cc1C)C)C)(c1cc(F)cc(F)c1c1cc(cc[n]21)c1c(cc(cc1C)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	15.1582 ± 0.0012 Å
b	12.353 ± 0.0009 Å
c	24.2353 ± 0.0017 Å
α	90°
β	106.374 ± 0.003°
γ	90°
Cell volume	4354 ± 0.6 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	0.04
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.06
Weighted residual factors for all reflections included in the refinement	0.0633
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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.	2242639.cif 2242639.hkl