Crystallography Open Database

Information card for entry 2239863

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Structure parameters

Chemical name	2,3,5,6-Tetrakis[(methylsulfanyl)methyl]pyrazine
Formula	C12 H20 N2 S4
Calculated formula	C12 H20 N2 S4
SMILES	c1(CSC)c(CSC)nc(c(CSC)n1)CSC
Title of publication	Crystal structure of 2,3,5,6-tetrakis[(methylsulfanyl)methyl]pyrazine
Authors of publication	Assoumatine, Tokouré; Stoeckli-Evans, Helen
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	9
Pages of publication	o887 - o888
a	6.6773 ± 0.0006 Å
b	6.9433 ± 0.0004 Å
c	9.5135 ± 0.0005 Å
α	102.635 ± 0.006°
β	107.539 ± 0.005°
γ	99.462 ± 0.009°
Cell volume	397.61 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0383
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.088
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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