Crystallography Open Database

Information card for entry 1572798

Preview

Coordinates	1572798.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	DB-SF2
Formula	C86 H59 B2 N3
Calculated formula	C86 H59 B2 N3
SMILES	N1(c2c(B3c4ccccc4N4c5c3c1cc1N(c3c(B(c51)c1ccccc41)cc1c4ccccc4C4(c1c3)c1ccccc1c1c4cccc1)c1c(cc(C)cc1C)C)cc1c3ccccc3C3(c4c(cccc4)c4ccccc34)c1c2)c1c(C)cc(cc1C)C
Title of publication	High-performance deep-blue electroluminescence from multi-resonance TADF emitters with a spirofluorene-fused double boron framework.
Authors of publication	Xu, Ke; Li, Nengquan; Ye, Zeyuan; Guo, Yuxi; Wu, Yuxin; Gui, Chenghao; Yin, Xiaojun; Miao, Jingsheng; Cao, Xiaosong; Yang, Chuluo
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	43
Pages of publication	18076 - 18084
a	14.1931 ± 0.0011 Å
b	16.6449 ± 0.0012 Å
c	17.7614 ± 0.0014 Å
α	71.081 ± 0.003°
β	69.022 ± 0.004°
γ	78.65 ± 0.004°
Cell volume	3690.7 ± 0.5 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1824
Residual factor for significantly intense reflections	0.1112
Weighted residual factors for significantly intense reflections	0.3059
Weighted residual factors for all reflections included in the refinement	0.3547
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296378 (current)	2024-12-06	cif/ Updating files of 1572797, 1572798 Original log message: Adding full bibliography for 1572797--1572798.cif.	1572798.cif
295062	2024-10-05	cif/ Adding structures of 1572797, 1572798 via cif-deposit CGI script.	1572798.cif