Crystallography Open Database

Information card for entry 2311546

Preview

Coordinates	2311546.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	<i>mer</i>-Tris{2,6-difluoro-3-[5-(2-fluorophenyl)pyridin-2-yl-κ<i>N</i>]pyridin-4-yl-κ<i>C</i>^4^}iridium(III) dichloromethane hemisolvate <i>n</i>-hexane hemisolvate
Formula	C54.5 H41 Cl F6 Ir N6
Calculated formula	C54.5 H41 Cl F6 Ir N6
Title of publication	Crystal structure of <i>mer</i>-tris-{2,6-di-fluoro-3-[5-(2-fluoro-phen-yl)pyridin-2-yl-κ<i>N</i>]pyridin-4-yl-κ<i>C</i><sup>4</sup>}iridium(III) di-chloro-methane hemisolvate <i>n</i>-hexane hemisolvate.
Authors of publication	Kang, Youngjin; Park, Ki-Min; Kim, Jinho
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 12
Pages of publication	1952 - 1955
a	12.5753 ± 0.0002 Å
b	14.4054 ± 0.0003 Å
c	14.8668 ± 0.0003 Å
α	117.068 ± 0.0005°
β	101.934 ± 0.0006°
γ	97.2102 ± 0.0006°
Cell volume	2270.58 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0342
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0801
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245971 (current)	2019-12-25	cif/ Adding structures of 2311546 via cif-deposit CGI script.	2311546.cif