Information card for entry 2225032

Structure parameters

• Chemical name: Diethyl 1,4-bis(4-nitrophenyl)-1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate
• Formula: C20 H18 N6 O8
• Calculated formula: C20 H18 N6 O8
• SMILES: c1(ccc(cc1)N1C(C(=O)OCC)=NN(c2ccc(cc2)N(=O)=O)C(=N1)C(=O)OCC)N(=O)=O
• Title of publication: Diethyl 1,4-bis(4-nitrophenyl)-1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate
• Authors of publication: Baouid, Abdesselam; Boudina, Aicha; Soumhi, El Hassane
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o430
• a: 20.739 ± 0.004 Å
• b: 7.487 ± 0.002 Å
• c: 14.587 ± 0.003 Å
• α: 90°
• β: 104 ± 0.02°
• γ: 90°
• Cell volume: 2197.7 ± 0.9 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1026
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes