Crystallography Open Database

Information card for entry 2023506

2023505 << 2023506 >> 2023507

Preview

Coordinates	2023506.cif
Original IUCr paper	HTML

Structure parameters

Common name	Dtdpe 1,8-diphenyl-3,6-dithiaoctane-1,8-dione
Chemical name	2-({2-[(2-oxo-2-phenylethyl)sulfanyl]ethyl}sulfanyl)-1-phenylethan-1-one
Formula	C18 H18 O2 S2
Calculated formula	C18 H18 O2 S2
Title of publication	Some thioether-ketones and their related derivatives
Authors of publication	O'Connor, Molly A.; Pavlishchuk, Anna V.; Butcher, Raymond J.; Pavlishchuk, Vitaly V.; Addison, Anthony W.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2025
Journal volume	81
Journal issue	6
a	5.1639 ± 0.0002 Å
b	11.1078 ± 0.0003 Å
c	14.8132 ± 0.0005 Å
α	90°
β	92.868 ± 0.004°
γ	90°
Cell volume	848.61 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0551
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1305
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
299654 (current)	2025-05-14	cif/ Adding structures of 2023506, 2023507, 2023508, 2023509, 2023510 via cif-deposit CGI script.	2023506.cif