Crystallography Open Database

Information card for entry 1543669

Preview

Coordinates	1543669.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H22 B2 N2
Calculated formula	C30 H22 B2 N2
SMILES	N1c2cc3NB(c4c(c3cc2c2c(B1c1ccccc1)cccc2)cccc4)c1ccccc1
Title of publication	Angular BN-Heteroacenes with syn-Structure-Induced Promising Properties as Host Materials of Blue Organic Light-Emitting Diodes.
Authors of publication	Zhang, Wanzheng; Zhang, Fan; Tang, Ruizhi; Fu, Yubin; Wang, Xinyang; Zhuang, Xiaodong; He, Gufeng; Feng, Xinliang
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	15
Pages of publication	3618 - 3621
a	28.5686 ± 0.001 Å
b	10.069 ± 0.0004 Å
c	7.7705 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2235.24 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0589
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1486
Weighted residual factors for all reflections included in the refinement	0.1557
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
187957 (current)	2016-11-06	cif/ Updating files of 1543668, 1543669 Original log message: Adding full bibliography for 1543668--1543669.cif.	1543669.cif
184486	2016-07-16	cif/ Adding structures of 1543669 via cif-deposit CGI script.	1543669.cif