Crystallography Open Database

Information card for entry 7239227

Preview

Coordinates	7239227.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H14 O S2
Calculated formula	C7 H14 O S2
Title of publication	Studies on the double alkylation of 2,2-disubstituted-1,3-dithiacycloalkane-S-oxides: synthesis of tertiary thiol derivatives
Authors of publication	Fuchs, Christian; Edgar, Mark; Elsegood, Mark R. J.; Weaver, George W.
Journal of publication	RSC Advances
Year of publication	2013
Journal volume	3
Journal issue	44
Pages of publication	21911
a	8.2277 ± 0.0008 Å
b	10.2736 ± 0.001 Å
c	11.2901 ± 0.0011 Å
α	90°
β	103.528 ± 0.0015°
γ	90°
Cell volume	927.85 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0412
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288505 (current)	2023-12-22	Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name.	7239227.cif
244608	2019-11-28	cif/ Adding structures of 7239225, 7239226, 7239227, 7239228, 7239229, 7239230 via cif-deposit CGI script.	7239227.cif