Information card for entry 4021356

Structure parameters

• Formula: C11 H15 N2 O2 S2
• Calculated formula: C11 H15 N2 O2 S2
• Title of publication: Two Novel 1,2,4,5-Tetrazines that Participate in Inverse Electron Demand Diels-Alder Reactions with an Unexpected Regioselectivity
• Authors of publication: Akiyuki Hamasaki; Richard Ducray; Dale L. Boger
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 185 - 193
• a: 21.577 ± 0.004 Å
• b: 7.3939 ± 0.0015 Å
• c: 15.952 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2545 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.2173
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1974
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No