Crystallography Open Database

Information card for entry 4514075

Preview

Coordinates	4514075.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H37 F2 Ir N4
Calculated formula	C43 H37 F2 Ir N4
SMILES	c1cc2c(c3c4c(cc(cc4)F)[Ir]45(c6c(c7c8c(cc[n]47)cccc8)ccc(c6)F)([n]13)[N](=C(c1ccccc1)N5C(C)C)C(C)C)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	9.7913 ± 0.0005 Å
b	13.4826 ± 0.0007 Å
c	14.3591 ± 0.0007 Å
α	103.936 ± 0.001°
β	97.168 ± 0.001°
γ	101.758 ± 0.001°
Cell volume	1770.77 ± 0.16 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	0.0266
Residual factor for significantly intense reflections	0.0236
Weighted residual factors for significantly intense reflections	0.0562
Weighted residual factors for all reflections included in the refinement	0.0574
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
196104 (current)	2017-05-05	cif/ Updating files of 4514075 Original log message: Adding full bibliography for 4514075.cif.	4514075.cif
194624	2017-03-31	cif/ Adding structures of 4514075 via cif-deposit CGI script.	4514075.cif