Information card for entry 2234063

Structure parameters

• Chemical name: 3,6-Dimethyl-<i>N</i>^1^,<i>N</i>^4^-bis(pyridin-2-yl)-1,2,4,5-tetrazine-1,4- dicarboxamide
• Formula: C16 H16 N8 O2
• Calculated formula: C16 H16 N8 O2
• SMILES: N1(N=C(N(N=C1C)C(=O)Nc1ncccc1)C)C(=O)Nc1ncccc1
• Title of publication: 3,6-Dimethyl-<i>N</i>^1^,<i>N</i>^4^-bis(pyridin-2-yl)-1,2,4,5-tetrazine-1,4-dicarboxamide
• Authors of publication: Rao, Guo-Wu; Guo, Yan-Mei; Shen, Qun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o702 - o703
• a: 11.753 ± 0.002 Å
• b: 20.081 ± 0.004 Å
• c: 7.2012 ± 0.0014 Å
• α: 90°
• β: 96.273 ± 0.003°
• γ: 90°
• Cell volume: 1689.4 ± 0.6 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: 0.0723
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.173
• Weighted residual factors for all reflections included in the refinement: 0.1822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes