Information card for entry 2312670

Structure parameters

• Chemical name: 3,6-Bis(pyridin-2-yl)-1,2,4,5-tetrazine–2,4,6-tribromophenol (1/2)
• Formula: C24 H14 Br6 N6 O2
• Calculated formula: C24 H14 Br6 N6 O2
• Title of publication: X-ray studies of three 3,6-bis(pyridin-2-yl)-1,2,4,5-tetrazine cocrystals: an unexpected molecular conformation stabilized by hydrogen bonds.
• Authors of publication: Wzgarda-Raj, Kinga; Dominikowska, Justyna; Wojtulewski, Sławomir; Rybarczyk-Pirek, Agnieszka J
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 2
• Pages of publication: 52 - 60
• a: 4.6374 ± 0.0002 Å
• b: 11.0096 ± 0.0006 Å
• c: 13.0262 ± 0.0007 Å
• α: 93.42 ± 0.004°
• β: 94.065 ± 0.004°
• γ: 90.317 ± 0.004°
• Cell volume: 662.18 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes