Crystallography Open Database

Information card for entry 4131148

Preview

Coordinates	4131148.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H29 B9 Cl2 F4 Ir N3
Calculated formula	C30 H29 B9 Cl2 F4 Ir N3
SMILES	[Ir]1234([n]5c(c6c1cc(F)cc6F)cccc5)([n]1c(c5c2cc(F)cc5F)cccc1)[n]1c([C]256[CH]78[BH]9%10%11[BH]%12%13([BH]%1432([BH]23%13[BH]%13%11%12[BH]%117%10[BH]768[BH]5%142[BH]3%13%117)[H]4)[H]9)cccc1.ClCCl
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	16.2061 ± 0.0013 Å
b	12.6835 ± 0.0009 Å
c	16.3956 ± 0.001 Å
α	90°
β	92.385 ± 0.005°
γ	90°
Cell volume	3367.2 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
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	0.0689
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	1.0784
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.	4131148.cif