Crystallography Open Database

Information card for entry 1567532

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Structure parameters

Chemical name	Bis[3,5-difluoro-2-(pyridin-2-yl)phenyl](4,4'-dimethoxy-2,2'-bipyridine)iridium(III) hexafluoridophosphate
Formula	C34 H24 F10 Ir N4 O2 P
Calculated formula	C34 H24 F10 Ir N4 O2 P
SMILES	[Ir]123([n]4ccc(OC)cc4c4[n]1ccc(OC)c4)([n]1c(c4c2cc(F)cc4F)cccc1)[n]1c(c2c3cc(F)cc2F)cccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Bis[3,5-difluoro-2-(pyridin-2-yl)phenyl](4,4'-dimethoxy-2,2'-bipyridine)iridium(III) hexafluoridophosphate
Authors of publication	Shevlin, Madelyn R.; Stumbo, Emily E.; McMillen, Colin D.; Pienkos, Jared A.
Journal of publication	IUCrData
Year of publication	2022
Journal volume	7
Journal issue	8
Pages of publication	x220830
a	41.574 ± 0.003 Å
b	8.6065 ± 0.0007 Å
c	18.2384 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	6525.8 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0317
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0639
Weighted residual factors for all reflections included in the refinement	0.0677
Goodness-of-fit parameter for all reflections included in the refinement	1.163
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
277425 (current)	2022-08-27	cif/ hkl/ Adding structures of 1567532 via cif-deposit CGI script.	1567532.cif 1567532.hkl