Crystallography Open Database

Information card for entry 4517870

Preview

Coordinates	4517870.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3k
Chemical name	6-(4-methylbenzene-1-sulfonyl)-5-[(4-methylphenyl)sulfanyl]hexanoic acid
Formula	C20 H24 O4 S2
Calculated formula	C20 H24 O4 S2
Title of publication	Thiosulfonylation of Unactivated Alkenes with Visible-Light Organic Photocatalysis
Authors of publication	Gadde, Karthik; Mampuys, Pieter; Guidetti, Andrea; Ching, H. Y. Vincent; Herrebout, Wouter A.; Van Doorslaer, Sabine; Abbaspour Tehrani, Kourosch; Maes, Bert U. W.
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	8765 - 8779
a	19.047 ± 0.005 Å
b	8.804 ± 0.0013 Å
c	24.664 ± 0.004 Å
α	90°
β	105.975 ± 0.014°
γ	90°
Cell volume	3976.2 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0776
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1621
Weighted residual factors for all reflections included in the refinement	0.1863
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
257033 (current)	2020-10-04	cif/ Updating files of 4517870 Original log message: Adding full bibliography for 4517870.cif.	4517870.cif
254553	2020-07-25	cif/ Adding structures of 4517870 via cif-deposit CGI script.	4517870.cif