Crystallography Open Database

Information card for entry 1573742

Preview

Coordinates	1573742.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H42 B2 N2 O2
Calculated formula	C50 H42 B2 N2 O2
SMILES	O1c2ccccc2B2c3c1cc(cc3N(c1c2cc2B3c4ccccc4Oc4c3c(N(c2c1)c1c(cc(cc1C)C)C)cc(c4)C)c1c(cc(cc1C)C)C)C
Title of publication	A mesityl-functionalized double-boron-nitrogen-oxygen-embedded multi-resonance framework achieves anti-quenching narrowband deep-blue electroluminescence with EQE over 30% and CIE <sub><i>y</i></sub> of 0.046.
Authors of publication	Xue, Zhuixing; Xiao, Zhengqi; Zou, Yang; Chen, Zhanxiang; Liu, Jiahui; Huang, Zhongyan; Yang, Chuluo
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	8
Pages of publication	3655 - 3661
a	17.9182 ± 0.0007 Å
b	19.9055 ± 0.0008 Å
c	13.5411 ± 0.0006 Å
α	90°
β	127.513 ± 0.001°
γ	90°
Cell volume	3831 ± 0.3 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0635
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1604
Weighted residual factors for all reflections included in the refinement	0.1686
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
298107 (current)	2025-03-04	cif/ Updating files of 1573742, 1573743 Original log message: Adding full bibliography for 1573742--1573743.cif.	1573742.cif
297425	2025-01-23	cif/ Adding structures of 1573742, 1573743 via cif-deposit CGI script.	1573742.cif