Crystallography Open Database

Information card for entry 7708694

Preview

Coordinates	7708694.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H49 B9 Cl9 Ir N4
Calculated formula	C39 H49 B9 Cl9 Ir N4
SMILES	[BH]1234[BH]567[BH]891[BH]1%10%11[BH]%12%13%14[BH]581[CH]6%13[C]147[B]42([BH]%10%12([BH]39%114)[H]%14)[Ir]23(c4ccccc4c4cccc[n]24)([n]2c(cc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc[n]32)[n]2c1cccc2.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Three types of charged ligand-based neutral phosphorescent iridium(iii) complexes featuring nido-carborane: synthesis, structures, and solution processed organic light-emitting diode applications
Authors of publication	Li, Qiuxia; Shi, Chao; Huang, Manli; Zhang, Xinghua; Sun, Fangxiang; Zheng, Ying; Yan, Hong; Yang, Chuluo; Yuan, Aihua
Journal of publication	Dalton Transactions
Year of publication	2021
a	10.0398 ± 0.0007 Å
b	13.8768 ± 0.0009 Å
c	18.2289 ± 0.0012 Å
α	97.701 ± 0.001°
β	91.015 ± 0.001°
γ	98.251 ± 0.001°
Cell volume	2488.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1109
Weighted residual factors for all reflections included in the refinement	0.1332
Goodness-of-fit parameter for all reflections included in the refinement	1.145
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
270277 (current)	2021-11-04	cif/ Adding structures of 7708694, 7708695, 7708696, 7708697 via cif-deposit CGI script.	7708694.cif