Information card for entry 2200202

Structure parameters

• Chemical name: Diprotonated 3,6-di-2-pyridyl-1,2,4,5-tetrazine diperchlorate
• Formula: C12 H10 Cl2 N6 O8
• Calculated formula: C12 H10 Cl2 N6 O8
• SMILES: n1nc(c2cccc[nH+]2)nnc1c1cccc[nH+]1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: 3,6-Di-2-pyridinio-1,2,4,5-tetrazine diperchlorate
• Authors of publication: Liu, He; Du, Miao; Bu, Xian-He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: o127 - o128
• a: 5.6592 ± 0.0009 Å
• b: 8.5549 ± 0.0013 Å
• c: 8.707 ± 0.0014 Å
• α: 87.454 ± 0.003°
• β: 85.36 ± 0.003°
• γ: 85.004 ± 0.003°
• Cell volume: 418.27 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes