Information card for entry 2023320

Structure parameters

• Chemical name: 5,5'-(Triaz-1-ene-1,3-diyl)bis(3-nitro-1<i>H</i>-1,2,4-triazole)–triethylammonium nitrate (1/1)
• Formula: C10 H19 N13 O7
• Calculated formula: C9.9985 H18.996 N12.9997 O7
• Title of publication: Crystal structure of the 1:1 cocrystal 5,5′-(triaz-1-ene-1,3-diyl)bis(3-nitro-1H-1,2,4-triazole)–triethylammonium nitrate
• Authors of publication: Gettings, Matthew; Zeller, Matthias; Piercey, Davin
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 12
• a: 13.2412 ± 0.0006 Å
• b: 14.3856 ± 0.0006 Å
• c: 21.3601 ± 0.0011 Å
• α: 108.186 ± 0.003°
• β: 99.785 ± 0.003°
• γ: 91.272 ± 0.003°
• Cell volume: 3796.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1228
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1879
• Weighted residual factors for all reflections included in the refinement: 0.2224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No