Crystallography Open Database

Information card for entry 7040756

Preview

Coordinates	7040756.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[(4,4'-diphenyl-2,2'-bipyridine)-bis-(2,4-diphenylpyridine)-iridium(III)] hexafluorophosphate
Formula	C57 H42 Cl2 F6 Ir N4 P
Calculated formula	C56 H40 F6 Ir N4 P
Title of publication	Phenyl substitution of cationic bis-cyclometalated iridium(iii) complexes for iTMC-LEECs.
Authors of publication	Suhr, Kristin J.; Bastatas, Lyndon D.; Shen, Yulong; Mitchell, Lauren A.; Frazier, Gary A.; Taylor, David W.; Slinker, Jason D.; Holliday, Bradley J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	44
Pages of publication	17807 - 17823
a	12.7576 ± 0.0006 Å
b	31.8777 ± 0.0015 Å
c	25.0229 ± 0.001 Å
α	90°
β	106.076 ± 0.002°
γ	90°
Cell volume	9778.4 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.093
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.165
Weighted residual factors for all reflections included in the refinement	0.1806
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
190195 (current)	2017-01-09	cif/ Updating files of 7040751, 7040752, 7040753, 7040754, 7040755, 7040756, 7040757 Original log message: Adding full bibliography for 7040751--7040757.cif.	7040756.cif
186817	2016-09-28	cif/ Adding structures of 7040751, 7040752, 7040753, 7040754, 7040755, 7040756, 7040757 via cif-deposit CGI script.	7040756.cif