Crystallography Open Database

Information card for entry 2229766

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Structure parameters

Chemical name	2-[(Dodecylsulfanyl)carbonothioylsulfanyl]propanoic acid
Formula	C16 H30 O2 S3
Calculated formula	C16 H30 O2 S3
SMILES	S(CCCCCCCCCCCC)C(=S)SC(C(=O)O)C
Title of publication	2-[(Dodecylsulfanyl)carbonothioylsulfanyl]propanoic acid
Authors of publication	Xiao, Shude; Charpentier, Paul A.
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	4
Pages of publication	o811
a	6.5632 ± 0.0004 Å
b	7.0872 ± 0.0004 Å
c	22.0276 ± 0.0014 Å
α	85.819 ± 0.002°
β	86.873 ± 0.002°
γ	68.313 ± 0.002°
Cell volume	949.13 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0488
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0914
Weighted residual factors for all reflections included in the refinement	0.0983
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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