Crystallography Open Database

Information card for entry 7213972

Preview

Structure parameters

Common name	BenzothiopheneDTE
Chemical name	1,2-Bis(2-methyl benzothiophen-3-yl) perfluorocyclopentene
Formula	C23 H14 F6 S2
Calculated formula	C23 H14 F6 S2
SMILES	C1(=C(C(C(C1(F)F)(F)F)(F)F)c1c(C)sc2c1cccc2)c1c(C)sc2c1cccc2
Title of publication	High-pressure crystallographic and spectroscopic studies on two molecular dithienylethene switches
Authors of publication	Woodall, Christopher H.; Brayshaw, Simon K.; Schiffers, Stefanie; Allan, David R.; Parsons, Simon; Valiente, Rafael; Raithby, Paul R.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	11
Pages of publication	2119
a	11.4349 ± 0.0006 Å
b	15.545 ± 0.0006 Å
c	12.8179 ± 0.0006 Å
α	90°
β	113.755 ± 0.006°
γ	90°
Cell volume	2085.41 ± 0.19 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0797
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1517
Weighted residual factors for all reflections included in the refinement	0.1693
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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/7213972.html