Crystallography Open Database

Information card for entry 1506507

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Structure parameters

Formula	C26 H28 F4 S2
Calculated formula	C26 H28 F4 S2
SMILES	s1c2c(cc1CCCCCC)c1cc(sc1c1c(F)c(F)c(F)c(F)c21)CCCCCC
Title of publication	Partial fluorination overcomes herringbone crystal packing in small polycyclic aromatics.
Authors of publication	Cho, Don M.; Parkin, Sean R.; Watson, Mark D.
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	6
Pages of publication	1067 - 1068
a	9.137 ± 0.0002 Å
b	9.74 ± 0.0002 Å
c	13.595 ± 0.0003 Å
α	89.465 ± 0.0009°
β	73.679 ± 0.0009°
γ	79.933 ± 0.001°
Cell volume	1142.23 ± 0.04 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0791
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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