Information card for entry 2218701

Structure parameters

• Chemical name: 3,6-Di-4-pyridyl-1,4-dihydro-1,2,4,5-tetrazine
• Formula: C12 H10 N6
• Calculated formula: C12 H10 N6
• SMILES: c1cnccc1C1=NNC(c2ccncc2)=NN1
• Title of publication: 3,6-Di-4-pyridyl-1,4-dihydro-1,2,4,5-tetrazine
• Authors of publication: Wang, Hai; Dong, Hua-Ze; Lu, Ning; Zhu, Hai-Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1269
• a: 11.2862 ± 0.0018 Å
• b: 14.481 ± 0.002 Å
• c: 6.8864 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1125.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes