Information card for entry 7224940

Structure parameters

• Chemical name: 2-aminocyclopent-1-enecarbothioic dithioperoxyanhydride
• Formula: C12 H16 N2 S4
• Calculated formula: C12 H16 N2 S4
• SMILES: S=C(SSC(=S)C1=C(N)CCC1)C1=C(N)CCC1
• Title of publication: 3, 6-Di(pyridin-2-yl)-1,2,4,5-tetrazine (pytz) mediated metal-free mild oxidation of thiols to disulfides in aqueous medium
• Authors of publication: Samanta, Suvendu; Ray, Shounak; Ghosh, Abhisek Brata; Biswas, Papu
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 12.0283 ± 0.0013 Å
• b: 8.2692 ± 0.0009 Å
• c: 14.3216 ± 0.0015 Å
• α: 90°
• β: 102.017 ± 0.002°
• γ: 90°
• Cell volume: 1393.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No