Crystallography Open Database

Information card for entry 4514097

Preview

Coordinates	4514097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H35 F4 Ir N4
Calculated formula	C43 H35 F4 Ir N4
SMILES	c1cc2c(c3c4c(cc(cc4[Ir]45(c6c(c7c8c(cc[n]47)cccc8)c(cc(c6)F)F)([n]13)[N](=C(c1ccccc1)N5C(C)C)C(C)C)F)F)cccc2
Title of publication	Rational Design and Characterization of Heteroleptic Phosphorescent Complexes for Highly Efficient Deep-Red Organic Light-Emitting Devices.
Authors of publication	Li, Guomeng; Li, Ping; Zhuang, Xuming; Ye, Kaiqi; Liu, Yu; Wang, Yue
Journal of publication	ACS applied materials & interfaces
Year of publication	2017
Journal volume	9
Journal issue	13
Pages of publication	11749 - 11758
a	11.569 ± 0.0005 Å
b	12.3348 ± 0.0005 Å
c	13.6093 ± 0.0006 Å
α	97.305 ± 0.001°
β	94.433 ± 0.001°
γ	112.681 ± 0.001°
Cell volume	1760.32 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0241
Residual factor for significantly intense reflections	0.0221
Weighted residual factors for significantly intense reflections	0.0561
Weighted residual factors for all reflections included in the refinement	0.057
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
195912 (current)	2017-05-03	cif/ Adding structures of 4514097 via cif-deposit CGI script.	4514097.cif