Crystallography Open Database

Information card for entry 4516189

Preview

Coordinates	4516189.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H52 Ir N5 O2
Calculated formula	C49 H52 Ir N5 O2
SMILES	[Ir]123(OC(=O)c4[n]1ccc(c4)C)([n]1c(n(c4c(C(C)C)cccc4C(C)C)cc1)c1c3cccc1)[n]1c(n(cc1)c1c(cccc1C(C)C)C(C)C)c1c2cccc1
Title of publication	Bis(arylimidazole) Iridium Picolinate Emitters and Preferential Dipole Orientation in Films.
Authors of publication	Huckaba, Aron J.; Senes, Alessia; Aghazada, Sadig; Babaei, Azin; Meskers, Stefan C. J.; Zimmermann, Iwan; Schouwink, Pascal; Gasilova, Natalia; Janssen, René A J; Bolink, Henk J.; Nazeeruddin, Mohammad Khaja
Journal of publication	ACS omega
Year of publication	2018
Journal volume	3
Journal issue	3
Pages of publication	2673 - 2682
a	18.644 ± 0.003 Å
b	8.9321 ± 0.0013 Å
c	25.915 ± 0.004 Å
α	90°
β	96.994 ± 0.005°
γ	90°
Cell volume	4283.5 ± 1.1 Å³
Cell temperature	99.69 K
Ambient diffraction temperature	99.69 K
Number of distinct elements	5
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	0.0754
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1593
Weighted residual factors for all reflections included in the refinement	0.1695
Goodness-of-fit parameter for all reflections included in the refinement	1.158
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
226175 (current)	2019-11-10	cif/ Adding structures of 4516189 via cif-deposit CGI script.	4516189.cif