Information card for entry 2312990

Structure parameters

• Common name: 3,6-Bis(pyyridin-4-yl)-1,2,4,5-tetrazine–hydroquinine (1/1)
• Chemical name: 3,6-Bis(pyyridin-4-yl)-1,2,4,5-tetrazine–benzene-1,4-diol (1/1)
• Formula: C18 H14 N6 O2
• Calculated formula: C18 H14 N6 O2
• Title of publication: Halogen and hydrogen bonding of 3,6-bis(pyridin-2-yl)-1,2,4,5-tetrazine and 3,6-bis(pyridin-4-yl)-1,2,4,5-tetrazine.
• Authors of publication: Peloquin, Andrew J.; McMillen, Colin D.; Pennington, William T.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2026
• Journal volume: 82
• Journal issue: Pt 7
• Pages of publication: 351 - 357
• a: 6.836 ± 0.01 Å
• b: 6.973 ± 0.01 Å
• c: 8.556 ± 0.012 Å
• α: 92.51 ± 0.05°
• β: 94.87 ± 0.06°
• γ: 107.29 ± 0.1°
• Cell volume: 387 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0359
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1332
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes