Crystallography Open Database

Information card for entry 4514543

Preview

Coordinates	4514543.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H34 F6 Ir N3 P2 S2
Calculated formula	C48 H34 F6 Ir N3 P2 S2
SMILES	C(c1ccc2c3ccccc3[Ir]34(c5c(c6ccc(C(F)(F)F)c[n]36)cccc5)([n]2c1)[S]=P(c1ccccc1)(c1ccccc1)N=P(c1ccccc1)(c1ccccc1)S4)(F)(F)F
Title of publication	Fast Synthesis of Iridium(III) Complexes Incorporating a Bis(diphenylphorothioyl)amide Ligand for Efficient Pure Green OLEDs.
Authors of publication	Liang, Xiao; Zhang, Feng; Yan, Zhi-Ping; Wu, Zheng-Guang; Zheng, Youxuan; Cheng, Gang; Wang, Yi; Zuo, Jing-Lin; Pan, Yi; Che, Chi-Ming
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
Journal volume	11
Journal issue	7
Pages of publication	7184 - 7191
a	16.1766 ± 0.0011 Å
b	30.685 ± 0.002 Å
c	38.766 ± 0.003 Å
α	107.332 ± 0.001°
β	95.731 ± 0.001°
γ	100.093 ± 0.001°
Cell volume	17846 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0935
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1538
Weighted residual factors for all reflections included in the refinement	0.1931
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
219728 (current)	2019-10-28	cif/ Adding structures of 4514543 via cif-deposit CGI script.	4514543.cif