Crystallography Open Database

Information card for entry 4118913

Preview

Structure parameters

Formula	C24 H17 O P S
Calculated formula	C24 H17 O P S
SMILES	s1c2c(P(=O)(c3ccccc3)c3ccccc3)cccc2c2c1cccc2
Title of publication	Short-Axis Substitution Approach Selectively Optimizes Electrical Properties of Dibenzothiophene-Based Phosphine Oxide Hosts
Authors of publication	Chunmiao Han; Zhensong Zhang; Hui Xu; Shouzhen Yue; Jing Li; Pingrui Yan; Zhaopeng Deng; Yi Zhao; Pengfei Yan; Shiyong Liu
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	19179 - 19188
a	9.7107 ± 0.0019 Å
b	10.184 ± 0.002 Å
c	10.296 ± 0.002 Å
α	84.96 ± 0.03°
β	88.3 ± 0.03°
γ	68.13 ± 0.03°
Cell volume	941.3 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0699
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1232
Weighted residual factors for all reflections included in the refinement	0.1432
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4118913.html