Crystallography Open Database

Information card for entry 2311497

Preview

Coordinates	2311497.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(2-methylpropyl)disulfane-1,2-dicarbothioamide
Formula	C18 H36 N2 S4
Calculated formula	C18 H36 N2 S4
SMILES	S=C(SSC(=S)N(CC(C)C)CC(C)C)N(CC(C)C)CC(C)C
Title of publication	Crystal structure of tetra-iso-butyl-thiuram di-sulfide.
Authors of publication	Fontenot, Patricia R.; Wang, Bo; Chen, Yueli; Donahue, James P.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 11
Pages of publication	1764 - 1769
a	7.2449 ± 0.0011 Å
b	9.6102 ± 0.0014 Å
c	17.196 ± 0.003 Å
α	98.58 ± 0.002°
β	94.54 ± 0.002°
γ	103.409 ± 0.002°
Cell volume	1143.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0716
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1347
Weighted residual factors for all reflections included in the refinement	0.1462
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245932 (current)	2019-12-25	cif/ Adding structures of 2311497 via cif-deposit CGI script.	2311497.cif