Crystallography Open Database

Information card for entry 7703414

Preview

Coordinates	7703414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H34 Cl12 D4 F4 Ir N5 O2
Calculated formula	C52 H34 Cl12 D4 F4 Ir N5 O2
Title of publication	Unusual dual-emissive heteroleptic iridium complexes incorporating TADF cyclometalating ligands.
Authors of publication	Benjamin, Helen; Zheng, Yonghao; Kozhevnikov, Valery N.; Siddle, Jamie S.; O'Driscoll, Luke J; Fox, Mark A.; Batsanov, Andrei S.; Griffiths, Gareth C.; Dias, Fernando B.; Monkman, Andrew P.; Bryce, Martin R.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	7
Pages of publication	2190 - 2208
a	10.0759 ± 0.0005 Å
b	16.3073 ± 0.0008 Å
c	17.9412 ± 0.0008 Å
α	89.3872 ± 0.0015°
β	76.798 ± 0.0014°
γ	89.1792 ± 0.0015°
Cell volume	2869.6 ± 0.2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0547
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.073
Weighted residual factors for all reflections included in the refinement	0.0774
Goodness-of-fit parameter for all reflections included in the refinement	0.983
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
248960 (current)	2020-03-05	cif/ Updating files of 7703413, 7703414 Original log message: Adding full bibliography for 7703413--7703414.cif.	7703414.cif
247426	2020-02-01	cif/ Adding structures of 7703413, 7703414 via cif-deposit CGI script.	7703414.cif