Information card for entry 4029898

Structure parameters

• Common name: 1,2,4,5-tetrazine-3,6dicarboxamide
• Formula: C4 H4 N6 O2
• Calculated formula: C4 H4 N6 O2
• SMILES: c1(C(=O)N)nnc(C(=O)N)nn1
• Title of publication: Structure and Properties of Nitrogen-Rich 1,4-Dicyanotetrazine, C4N6: A Comparative Study with Related Tetracyano Electron Acceptors.
• Authors of publication: Vo, Hoa-Lan; Arthur, Jordan L.; Capdevila-Cortada, Marçal; Lapidus, Saul H.; Stephens, Peter W.; Novoa, Juan J.; Arif, Atta M.; Nagi, Ramneet K.; Bartl, Michael H.; Miller, Joel S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 17
• Pages of publication: 8189 - 8201
• a: 9.1187 ± 0.0003 Å
• b: 5.06264 ± 0.00019 Å
• c: 6.6952 ± 0.0003 Å
• α: 90°
• β: 91.508 ± 0.003°
• γ: 90°
• Cell volume: 308.97 ± 0.02 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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 R(I) for significantly intense reflections: 0.048
• Goodness-of-fit parameter for all reflections: 2.223
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 0.69998 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No