Information card for entry 2312985

Structure parameters

• Common name: [H(4-bptz)]:I~5~
• Chemical name: 4-[6-(Pyridin-4-yl)-1,2,4,5-tetrazin-3-yl]pyridinium pentaiodide
• Formula: C12 H9 I5 N6
• Calculated formula: C12 H9 I5 N6
• 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: 13.6382 ± 0.0005 Å
• b: 10.5055 ± 0.0004 Å
• c: 14.2062 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2035.41 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0467
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes