Information card for entry 2207283

Structure parameters

• Chemical name: Diethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate
• Formula: C8 H12 N4 O4
• Calculated formula: C8 H12 N4 O4
• Title of publication: Diethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate
• Authors of publication: Guo-Wu Rao; Wei-Xiao Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3664 - o3665
• a: 8.474 ± 0.001 Å
• b: 13.451 ± 0.0015 Å
• c: 10.159 ± 0.003 Å
• α: 90°
• β: 109.09 ± 0.017°
• γ: 90°
• Cell volume: 1094.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.098
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes