Crystallography Open Database

Information card for entry 2023509

2023508 << 2023509 >> 2023510

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Coordinates	2023509.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(3<i>E</i>,8<i>Z</i>)-3,9-Dimethyl-1,11-dithia-4,5,7,8-tetraazacyclotetradeca-3,8-diene-6-thione
Formula	C10 H18 N4 S3
Calculated formula	C10 H18 N4 S3
SMILES	S=C1N/N=C(C)/CSCCCSC/C(=N\N1)C
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	9.1219 ± 0.0003 Å
b	8.6565 ± 0.0002 Å
c	17.7935 ± 0.0007 Å
α	90°
β	92.195 ± 0.003°
γ	90°
Cell volume	1404.01 ± 0.08 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	0.0321
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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