Crystallography Open Database

Information card for entry 2013573

2013572 << 2013573 >> 2013574

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Structure parameters

Formula	C6 H6 O S4
Calculated formula	C6 H6 O S4
SMILES	O=C1SC2SCCCSC=2S1
Title of publication	4,5-Propylenedithio-1,3-dithiole-2-thione and 4,5-propylenedithio-1,3-dithiol-2-one
Authors of publication	Xue, Gang; Fang, Qi; Yu, Wentao
Journal of publication	Acta Crystallographica Section C
Year of publication	2003
Journal volume	59
Journal issue	11
Pages of publication	o653 - o655
a	16.358 ± 0.004 Å
b	4.5009 ± 0.0011 Å
c	13.066 ± 0.003 Å
α	90°
β	108.736 ± 0.015°
γ	90°
Cell volume	911 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0594
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1067
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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