Crystallography Open Database

Information card for entry 7251033

Preview

Coordinates	7251033.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H4 Cl F5 O S2
Calculated formula	C11 H4 Cl F5 O S2
Title of publication	Comparison between the crystal structures of racemic and enantiopure aryl benzyl sulfoxides.
Authors of publication	Capozzi, Maria Annunziata M.; Alvarez-Larena, Angel; Piniella Febrer, Joan F.; Cardellicchio, Cosimo
Journal of publication	RSC advances
Year of publication	2025
Journal volume	15
Journal issue	45
Pages of publication	37824 - 37832
a	5.4298 ± 0.0005 Å
b	9.9501 ± 0.0008 Å
c	11.8841 ± 0.001 Å
α	90°
β	97.249 ± 0.001°
γ	90°
Cell volume	636.93 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0456
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0826
Weighted residual factors for all reflections included in the refinement	0.087
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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/7251033.html