Crystallography Open Database

Information card for entry 4132556

Preview

Coordinates	4132556.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H32 Ir N3 O
Calculated formula	C41 H32 Ir N3 O
SMILES	O1[Ir]23([n]4ccc5ccccc5c4c4c2cccc4)([n]2c(c4c(cc2)cccc4)c2c3cccc2)[N](=C(C)C=C1C)c1ccccc1
Title of publication	Highly Efficient Red-Emitting Bis-Cyclometalated Iridium Complexes.
Authors of publication	Lai, Po-Ni; Brysacz, Caroline H.; Alam, Md Kamrul; Ayoub, Nicholas A.; Gray, Thomas G.; Bao, Jiming; Teets, Thomas S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	32
Pages of publication	10198 - 10207
a	8.441 ± 0.002 Å
b	11.844 ± 0.003 Å
c	16.46 ± 0.004 Å
α	96.665 ± 0.003°
β	100.755 ± 0.003°
γ	103.614 ± 0.003°
Cell volume	1549 ± 0.7 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0225
Residual factor for significantly intense reflections	0.0206
Weighted residual factors for significantly intense reflections	0.0503
Weighted residual factors for all reflections included in the refinement	0.052
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
242518 (current)	2019-11-26	cif/ Adding structures of 4132556, 4132557, 4132558 via cif-deposit CGI script.	4132556.cif