Crystallography Open Database

Information card for entry 2204743

2204742 << 2204743 >> 2204744

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Structure parameters

Chemical name	4,5-Bis(benzoylsulfanyl)-1,3-dithiol-2-one
Formula	C17 H10 O3 S4
Calculated formula	C17 H10 O3 S4
SMILES	S1C(=C(SC1=O)SC(=O)c1ccccc1)SC(=O)c1ccccc1
Title of publication	4,5-Bis(benzoylsulfanyl)-1,3-dithiol-2-one
Authors of publication	Nadia M. Comerlato; Gláucio B. Ferreira; Janet M. S. Skakle; James L. Wardell
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	12
Pages of publication	o2284 - o2286
a	35.646 ± 0.0006 Å
b	5.2036 ± 0.0001 Å
c	19.1402 ± 0.0003 Å
α	90°
β	116.094 ± 0.0008°
γ	90°
Cell volume	3188.39 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0314
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0618
Weighted residual factors for all reflections included in the refinement	0.0652
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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