Crystallography Open Database

Information card for entry 2008159

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Structure parameters

Common name	Ethyl mustard oil sulphide Hydrochloride
Chemical name	4-Ethyl-5-ethyliminium-1,2,4-dithiazolidine-3-thione chloride
Formula	C6 H11 Cl N2 S3
Calculated formula	C6 H11 Cl N2 S3
SMILES	[Cl-].S1SC(=S)[N+](=C1NCC)CC
Title of publication	Ethyl mustard oil sulfide hydrochloride
Authors of publication	Beck, Johannes; Walter, Jörg
Journal of publication	Acta Crystallographica Section C
Year of publication	1999
Journal volume	55
Journal issue	2
Pages of publication	260 - 262
a	9.327 ± 0.005 Å
b	17.472 ± 0.008 Å
c	7.296 ± 0.004 Å
α	90°
β	115.51 ± 0.04°
γ	90°
Cell volume	1073.1 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0426
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.1101
Goodness-of-fit parameter for significantly intense reflections	1.068
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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