Crystallography Open Database

Information card for entry 4511994

4511993 << 4511994 >> 4511995

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Structure parameters

Formula	C13 H5 Cl2 F5 O S
Calculated formula	C13 H5 Cl2 F5 O S
SMILES	S(=O)(c1c(Cl)cc(Cl)cc1)Cc1c(F)c(F)c(F)c(F)c1F
Title of publication	Structural Motifs in Enantiopure Halogenated Aryl Benzyl Sulfoxides: Effect of Fluorine Substitution
Authors of publication	Capozzi, Maria Annunziata M.; Capitelli, Francesco; Cardellicchio, Cosimo
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	11
Pages of publication	5442
a	7.72 ± 0.0005 Å
b	12.5368 ± 0.0009 Å
c	15.0423 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1455.86 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0691
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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