Information card for entry 2312988

Structure parameters

• Common name: 2-bptz:2(1,3,5-TFTIB)
• Chemical name: 3,6-Bis(pyyridin-2-yl)-1,2,4,5-tetrazine–1,3,5-trifluoro-2,4,6-triiodobenzene (1/2)
• Formula: C12 H4 F3 I3 N3
• Calculated formula: C12 H4 F3 I3 N3
• 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: 14.786 ± 0.0011 Å
• b: 7.3851 ± 0.0006 Å
• c: 15.1642 ± 0.0012 Å
• α: 90°
• β: 110.116 ± 0.002°
• γ: 90°
• Cell volume: 1554.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0218
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.0417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0766
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes