Crystallography Open Database

Information card for entry 4511993

4511992 << 4511993 >> 4511994

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Coordinates	4511993.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H5 Cl2 F5 O S
Calculated formula	C13 H5 Cl2 F5 O S
SMILES	Clc1c(S(=O)Cc2c(F)c(F)c(F)c(F)c2F)ccc(Cl)c1
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	7.704 ± 0.001 Å
b	12.545 ± 0.002 Å
c	15.068 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1456.3 ± 0.4 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	0.1144
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1873
Weighted residual factors for all reflections included in the refinement	0.2628
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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