Information card for entry 2200651

Structure parameters

• Chemical name: 3,6-di-2-pyridyl-1-H-4-(1,4-di-2-pyridyl-2,3-diaze-4-carbonyl)-1-yl- 1,2,4,5-tetrazine
• Formula: C24 H18 N10 O
• Calculated formula: C24 H18 N10 O
• SMILES: O=C(N/N=C(N1N=C(NN=C1c1ncccc1)c1ncccc1)/c1ncccc1)c1ncccc1
• Title of publication: 3,6-Di-2-pyridyl-4-{[(2-pyridyl)carbonyldiazenyl](2-pyridyl)methyl}-1<i>H</i>-1,2,4,5-tetrazine: the proton-assisted hydrolysis product of 3,6-di-2-pyridyl-1,2,4,5-tetrazine (dptz)
• Authors of publication: Li-Ya Wang; Chun-Xia Du; Yu-Qin Fu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: o1237 - o1239
• a: 7.949 ± 0.005 Å
• b: 11.54 ± 0.007 Å
• c: 12.118 ± 0.007 Å
• α: 83.2 ± 0.011°
• β: 85.971 ± 0.012°
• γ: 77.557 ± 0.011°
• Cell volume: 1076.7 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.175
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes