Information card for entry 2312984

Structure parameters

• Common name: [H~2~(2-bptz)]:2-bptz:2(I~3~):I~2~
• Chemical name: 2,2'-(1,2,4,5-Tetrazine-3,6-diyl)dipyridinium bis(triiodide)–3,6-bis(pyyridin-2-yl)-1,2,4,5-tetrazine–diiodine (1/1/1)
• Formula: C24 H18 I8 N12
• Calculated formula: C24 H18 I8 N12
• 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: 8.4395 ± 0.0006 Å
• b: 9.7773 ± 0.0007 Å
• c: 12.0987 ± 0.0009 Å
• α: 93.078 ± 0.003°
• β: 93.29 ± 0.003°
• γ: 107.721 ± 0.003°
• Cell volume: 946.73 ± 0.12 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: 0.0226
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections included in the refinement: 0.0461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0326
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes