Information card for entry 2312672

Structure parameters

• Chemical name: 3,6-Bis(pyridin-2-yl)-1,2,4,5-tetrazine–4-nitrobenzenesulfonamide (1/1)
• Formula: C18 H14 N8 O4 S
• Calculated formula: C18 H14 N8 O4 S
• 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: 10.8081 ± 0.0003 Å
• b: 13.0756 ± 0.0004 Å
• c: 15.672 ± 0.0003 Å
• α: 100.946 ± 0.002°
• β: 107.154 ± 0.002°
• γ: 110.429 ± 0.002°
• Cell volume: 1874.13 ± 0.1 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: 0.063
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes