Information card for entry 2217102

Structure parameters

• Chemical name: 3-Phenyl-6-(2-pyridyl)-1,2,4,5-tetrazine
• Formula: C13 H9 N5
• Calculated formula: C13 H9 N5
• SMILES: c1ccc(nc1)c1nnc(nn1)c1ccccc1
• Title of publication: 3-Phenyl-6-(2-pyridyl)-1,2,4,5-tetrazine
• Authors of publication: Chartrand, Daniel; Laverdière, François; Hanan, Garry
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o41 - o41
• a: 5.3129 ± 0.0003 Å
• b: 5.2867 ± 0.0003 Å
• c: 18.9052 ± 0.0012 Å
• α: 90°
• β: 91.94 ± 0.004°
• γ: 90°
• Cell volume: 530.7 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes