Crystallography Open Database

Information card for entry 1558854

Preview

Coordinates	1558854.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	10-(4-([4,2':6',4''-terpyridin]-4'-yl) phenyl)-10H-phenoxazine
Formula	C33 H22 N4 O
Calculated formula	C33 H22 N4 O
SMILES	O1c2c(N(c3ccc(c4cc(nc(c4)c4ccncc4)c4ccncc4)cc3)c3ccccc13)cccc2
Title of publication	Hydrogen bond-modulated molecular packing and its applications in high-performance non-doped organic electroluminescence
Authors of publication	Shi, Yizhong; Wang, Kai; Tsuchiya, Youichi; Liu, Wei; Komino, Takeshi; Fan, Xiaochun; Sun, Dianming; Dai, Gaole; Chen, Jiaxiong; Zhang, Ming; Zheng, Caijun; Xiong, Shiyun; Ou, Xuemei; Yu, Jia; Jie, Jiansheng; Lee, Chun-Sing; Adachi, Chihaya; Zhang, Xiaohong
Journal of publication	Materials Horizons
Year of publication	2020
Journal volume	7
Journal issue	10
Pages of publication	2734 - 2740
a	9.449 ± 0.003 Å
b	10.758 ± 0.003 Å
c	13.327 ± 0.004 Å
α	96.653 ± 0.006°
β	98.071 ± 0.006°
γ	112.124 ± 0.006°
Cell volume	1221.3 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.167
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1312
Weighted residual factors for all reflections included in the refinement	0.1638
Goodness-of-fit parameter for all reflections included in the refinement	0.896
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
258150 (current)	2020-10-06	cif/ Updating files of 1558853, 1558854, 1558855 Original log message: Adding full bibliography for 1558853--1558855.cif.	1558854.cif
255311	2020-08-14	cif/ Adding structures of 1558853, 1558854, 1558855 via cif-deposit CGI script.	1558854.cif