Information card for entry 7224941

Structure parameters

• Chemical name: 3, 6-di(pyridin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine
• Formula: C12 H10 N6
• Calculated formula: C12 H10 N6
• SMILES: c1cccc(C2NN=C(c3ccccn3)NN=2)n1
• 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: 8.1982 ± 0.0006 Å
• b: 8.2816 ± 0.0006 Å
• c: 8.8622 ± 0.0006 Å
• α: 102.04 ± 0.002°
• β: 111.955 ± 0.001°
• γ: 90.162 ± 0.002°
• Cell volume: 543.61 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No