Crystallography Open Database

Information card for entry 1574182

Preview

Coordinates	1574182.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H46 B2 N2 O2
Calculated formula	C66 H46 B2 N2 O2
SMILES	O1c2c3n4c5ccc6ccccc6c5c5c4c(cc4c5cccc4)B4c5cc(ccc5Oc(c34)c3n4c5c(cc6c(c5c5c4ccc4c5cccc4)cccc6)B(c23)c2c1ccc(c2)C(C)(C)C)C(C)(C)C
Title of publication	Narrowband multi-resonance pure-red emitters via enhanced molecular orbital delocalization for high-performance organic light-emitting diodes
Authors of publication	Wang, Xiaowei; Hua, Tao; Li, Nengquan; Chen, Guohao; Chen, Zhanxiang; Miao, Jingsheng; Cao, Xiaosong; Yang, Chuluo
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	17
Pages of publication	7495 - 7502
a	41.575 ± 0.003 Å
b	41.575 ± 0.003 Å
c	17.6054 ± 0.0018 Å
α	90°
β	90°
γ	120°
Cell volume	26354 ± 4 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1575
Residual factor for significantly intense reflections	0.0881
Weighted residual factors for significantly intense reflections	0.2167
Weighted residual factors for all reflections included in the refinement	0.265
Goodness-of-fit parameter for all reflections included in the refinement	0.965
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
300589 (current)	2025-07-06	cif/ Updating files of 1574182 Original log message: Adding full bibliography for 1574182.cif.	1574182.cif
298503	2025-03-19	cif/ Adding structures of 1574182 via cif-deposit CGI script.	1574182.cif