Crystallography Open Database

Information card for entry 2023347

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Coordinates	2023347.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(2,9-Dimethyl-1,10-phenanthroline)bis[5-methyl-2-(pyridin-2-yl)phenyl]iridium(III) hexafluorophosphate–diethyl ether–acetonitrile (1/0.61/0.78)
Formula	C42 H40.44 F6 Ir N4.78 O0.61 P
Calculated formula	C42 H40.44 F6 Ir N4.78 O0.61 P
Title of publication	(2,9-Dimethyl-1,10-phenanthroline)bis[2-(pyridin-2-yl)phenyl]iridium(III) hexafluorophosphate and (2,9-dimethyl-1,10-phenanthroline)bis[5-methyl-2-(pyridin-2-yl)phenyl]iridium(III) hexafluorophosphate–diethyl ether–acetonitrile (1/0.61/0.78)
Authors of publication	Gienau, Trevor J.; Clay, Malachi; Brennessel, William W.; Reed, Carly R.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2025
Journal volume	81
Journal issue	2
a	9.17379 ± 0.00007 Å
b	13.10065 ± 0.00009 Å
c	16.55352 ± 0.00014 Å
α	74.8888 ± 0.0006°
β	78.9993 ± 0.0007°
γ	88.7599 ± 0.0006°
Cell volume	1884.53 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.027
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.0661
Weighted residual factors for all reflections included in the refinement	0.0667
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

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