Crystallography Open Database

Information card for entry 1572823

Preview

Coordinates	1572823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H50 N4 O
Calculated formula	C58 H50 N4 O
SMILES	n1(c2ccccc2c2ccccc12)c1ccc(cc1)c1cc2c(cc1)c1c(C2(CCC)CCC)cc(cc1)c1ccc(cc1)c1n(c(nn1)c1ccccc1)c1ccccc1.CO
Title of publication	Highly efficient pure organic near-ultraviolet (NUV) electro-fluorescent materials with high electron mobility and improved hole mobility.
Authors of publication	Zhou, Huayi; Wang, Runze; Sun, Mizhen; Zhou, Yannan; Zhang, Li; Song, Jingru; Sun, Qikun; Zhang, Shi-Tong; Yang, Wenjun; Xue, Shanfeng
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	44
Pages of publication	18601 - 18607
a	10.3152 ± 0.0019 Å
b	12.2542 ± 0.0016 Å
c	20.6868 ± 0.0014 Å
α	79.983 ± 0.007°
β	82.962 ± 0.01°
γ	71.165 ± 0.015°
Cell volume	2431 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.2219
Residual factor for significantly intense reflections	0.117
Weighted residual factors for significantly intense reflections	0.2692
Weighted residual factors for all reflections included in the refinement	0.3146
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
296351 (current)	2024-12-06	cif/ Updating files of 1572823, 1572824 Original log message: Adding full bibliography for 1572823--1572824.cif.	1572823.cif
295403	2024-10-10	cif/ Adding structures of 1572823, 1572824 via cif-deposit CGI script.	1572823.cif