Information card for entry 2312987

Structure parameters

• Common name: 4-bptz:<i>p</i>-F~4~DIB
• Chemical name: 3,6-Bis(pyyridin-4-yl)-1,2,4,5-tetrazine–1,4-diiodotetrafluorobenzene (1/1)
• Formula: C18 H8 F4 I2 N6
• Calculated formula: C18 H8 F4 I2 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: 10.5889 ± 0.0011 Å
• b: 10.6763 ± 0.0011 Å
• c: 8.9523 ± 0.0008 Å
• α: 90°
• β: 110.474 ± 0.003°
• γ: 90°
• Cell volume: 948.13 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0136
• Residual factor for significantly intense reflections: 0.0125
• Weighted residual factors for significantly intense reflections: 0.0316
• Weighted residual factors for all reflections included in the refinement: 0.0326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0514
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes