Crystallography Open Database

Information card for entry 8000439

Preview

Coordinates	8000439.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80.5 H85 Cl7 F10 Ir2 N6 O2 S2
Calculated formula	C80.5 H85 Cl7 F10 Ir2 N6 O2 S2
Title of publication	Near Infrared Phosphorescent Dinuclear Ir(III) Complex Exhibiting Unusually Slow Intersystem Crossing and Dual Emissive Behavior.
Authors of publication	Shafikov, Marsel Z.; Zaytsev, Andrey V.; Suleymanova, Alfiya F.; Brandl, Fabian; Kowalczyk, Aleksandra; Gapińska, Magdalena; Kowalski, Konrad; Kozhevnikov, Valery N.; Czerwieniec, Rafał
Journal of publication	The journal of physical chemistry letters
Year of publication	2020
Pages of publication	5849 - 5855
a	11.0806 ± 0.0001 Å
b	15.6633 ± 0.0001 Å
c	23.814 ± 0.0002 Å
α	90°
β	96.483 ± 0.001°
γ	90°
Cell volume	4106.7 ± 0.06 Å³
Cell temperature	123.01 ± 0.1 K
Ambient diffraction temperature	123 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0312
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.0847
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
254782 (current)	2020-08-04	cif/ Updating files of 8000439 Original log message: Adding full bibliography for 8000439.cif.	8000439.cif
254195	2020-07-11	cif/ Adding structures of 8000439 via cif-deposit CGI script.	8000439.cif