Information card for entry 2312989

Structure parameters

• Common name: 3,6-Bis(pyyridin-2-yl)-1,2,4,5-tetrazine–hydroquinine (2/1)
• Chemical name: 3,6-Bis(pyyridin-2-yl)-1,2,4,5-tetrazine–benzene-1,4-diol (2/1)
• Formula: C30 H22 N12 O2
• Calculated formula: C30 H22 N12 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: 7.1745 ± 0.0006 Å
• b: 11.6157 ± 0.0009 Å
• c: 15.9136 ± 0.0013 Å
• α: 89.204 ± 0.004°
• β: 80.302 ± 0.004°
• γ: 83.079 ± 0.004°
• Cell volume: 1297.68 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 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: 0.0621
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0696
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes