Information card for entry 2206056

Structure parameters

• Chemical name: Ethyl 3,6-diphenyl-1,4-dihydro-1,2,4,5-tetrazine-1-carbonate
• Formula: C17 H16 N4 O2
• Calculated formula: C17 H16 N4 O2
• SMILES: O=C(OCC)N1N=C(NN=C1c1ccccc1)c1ccccc1
• Title of publication: Ethyl 3,6-diphenyl-1,4-dihydro-1,2,4,5-tetrazine-1-carboxylate
• Authors of publication: Guo-Wu Rao; Jie Yan; Wei-Xiao Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1637 - o1638
• a: 10.175 ± 0.002 Å
• b: 9.219 ± 0.002 Å
• c: 16.814 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1577.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes