Crystallography Open Database

Information card for entry 1565179

Preview

Coordinates	1565179.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DMcTMe2
Chemical name	1,2-bis(5-(methylthio)-1,3,4-thiadiazol-2-yl)disulfane
Formula	C6 H6 N4 S6
Calculated formula	C6 H6 N4 S6
SMILES	S(Sc1sc(SC)nn1)c1sc(SC)nn1
Title of publication	Redox-Active Zinc Thiolates for Low-Cost Rechargeable Aqueous Zn-ion Batteries
Authors of publication	Tuttle, Madison R.; Walter, Christopher; Brackman, Emma; Moore, Curtis; Espe, Matthew; Rasik, Chris; Adams, Paul; Zhang, Shiyu
Journal of publication	Chemical Science
Year of publication	2021
a	7.7096 ± 0.0005 Å
b	8.5742 ± 0.0006 Å
c	9.4537 ± 0.0006 Å
α	85.493 ± 0.002°
β	86.271 ± 0.002°
γ	80.637 ± 0.002°
Cell volume	613.82 ± 0.07 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0223
Residual factor for significantly intense reflections	0.0196
Weighted residual factors for significantly intense reflections	0.0465
Weighted residual factors for all reflections included in the refinement	0.0483
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270582 (current)	2021-11-11	cif/ Adding structures of 1565179 via cif-deposit CGI script.	1565179.cif