Crystallography Open Database

Information card for entry 1543668

Preview

Coordinates	1543668.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H42 B2 N2 S2
Calculated formula	C38 H42 B2 N2 S2
SMILES	s1ccc2c1c1cc3c4c(ccs4)B(N(c3cc1N(B2c1ccccc1)CCCCCC)CCCCCC)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	21.953 ± 0.002 Å
b	19.09 ± 0.002 Å
c	8.7353 ± 0.0009 Å
α	90°
β	108.626 ± 0.005°
γ	90°
Cell volume	3469.1 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0812
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1559
Weighted residual factors for all reflections included in the refinement	0.1826
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
187957 (current)	2016-11-06	cif/ Updating files of 1543668, 1543669 Original log message: Adding full bibliography for 1543668--1543669.cif.	1543668.cif
184485	2016-07-16	cif/ Adding structures of 1543668 via cif-deposit CGI script.	1543668.cif