Crystallography Open Database

Information card for entry 4038259

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Structure parameters

Formula	C16 H17 F3 S
Calculated formula	C16 H17 F3 S
SMILES	s1cccc1C(c1c(c(cc(C)c1C)C)C)C(F)(F)F
Title of publication	Generation and NMR Study of Short-Lived and Reactive Trifluoroalkyl Carbocations of the α-Halogenothiophene Series in Brønsted Superacids: Reactions of the Cations with Arenes.
Authors of publication	Khoroshilova, Olesya V.; Vasilyev, Aleksander V.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	9
Pages of publication	5872 - 5883
a	27.7624 ± 0.0004 Å
b	9.77817 ± 0.00018 Å
c	10.50269 ± 0.00019 Å
α	90°
β	92.3518 ± 0.0015°
γ	90°
Cell volume	2848.72 ± 0.08 Å³
Cell temperature	100 ± 5 K
Ambient diffraction temperature	100 ± 5 K
Number of distinct elements	4
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	0.0424
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.1183
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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