Crystallography Open Database

Information card for entry 7045342

Preview

Coordinates	7045342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H32 F10 Ir2 N6 O2
Calculated formula	C58 H32 F10 Ir2 N6 O2
SMILES	O1C(c2c(c(c(F)c(F)c2F)F)F)=[N]2[Ir]34(OC(=[N]2[Ir]251(c1ccccc1c1cccc[n]51)[n]1c(c5c2cccc5)cccc1)c1c(F)c(F)c(F)c(F)c1F)(c1ccccc1c1cccc[n]31)[n]1c(c2c4cccc2)cccc1
Title of publication	Sky-blue emitting bridged diiridium complexes: beneficial effects of intramolecular π‒π stacking
Authors of publication	Congrave, Daniel G.; Hsu, Yu-Ting; Batsanov, Andrei S.; Beeby, Andrew; Bryce, Martin R.
Journal of publication	Dalton Transactions
Year of publication	2018
a	32.9387 ± 0.0017 Å
b	32.9387 ± 0.0017 Å
c	8.6913 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	9429.7 ± 0.8 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
Space group number	88
Hermann-Mauguin space group symbol	I 41/a
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0515
Weighted residual factors for all reflections included in the refinement	0.0556
Goodness-of-fit parameter for all reflections included in the refinement	1.174
Diffraction radiation probe	x-ray
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
205481 (current)	2018-01-23	cif/ Adding structures of 7045336, 7045337, 7045338, 7045339, 7045340, 7045341, 7045342 via cif-deposit CGI script.	7045342.cif