Crystallography Open Database

Information card for entry 4131150

Preview

Coordinates	4131150.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H24 B9 Ir N3
Calculated formula	C29 H31 B9 Ir N3
SMILES	[Ir]1234([n]5ccccc5c5ccccc15)([n]1c(c5c2cccc5)cccc1)[n]1c([C]256[CH]78[BH]9%10%11[BH]%12%13%14[BH]%15%16%17[BH]32([BH]2%12%15[BH]8%11%14[H]2)([BH]25%17[BH]9%13%16[BH]67%102)[H]4)cccc1
Title of publication	Blue Phosphorescent Zwitterionic Iridium(III) Complexes Featuring Weakly Coordinating nido-Carborane-Based Ligands.
Authors of publication	Axtell, Jonathan C.; Kirlikovali, Kent O.; Djurovich, Peter I.; Jung, Dahee; Nguyen, Vinh T.; Munekiyo, Brian; Royappa, A. Timothy; Rheingold, Arnold L.; Spokoyny, Alexander M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	48
Pages of publication	15758 - 15765
a	12.8325 ± 0.001 Å
b	13.1926 ± 0.0009 Å
c	17.1543 ± 0.0011 Å
α	90°
β	104.348 ± 0.003°
γ	90°
Cell volume	2813.5 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0455
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0671
Weighted residual factors for all reflections included in the refinement	0.0734
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
241430 (current)	2019-11-25	cif/ Adding structures of 4131147, 4131148, 4131149, 4131150 via cif-deposit CGI script.	4131150.cif