Information card for entry 1565179

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 ų
• 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 Fobs: No