Information card for entry 7063554

Structure parameters

• Formula: C4 H6 N6
• Calculated formula: C4 H6 N6
• Title of publication: Parent 1,4-dihydro-[1,2,3]triazolo[4,5-d][1,2,3]triazole and its derivatives as precursors for the design of promising high energy density materials
• Authors of publication: Kuznetsova, Agata N.; Leonov, Nikita E.; Anikin, Oleg V.; Klenov, Michael S.; Churakov, Aleksandr M.; Strelenko, Yurii A.; Novikov, Roman A.; Fedyanin, Ivan V.; Pivkina, Alla N.; Kon’kova, Tatiana S.; Sinditskii, Valery P.; Smirnova, Anastasia D.; Tartakovsky, Vladimir A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 1
• Pages of publication: 311 - 320
• a: 4.1132 ± 0.0006 Å
• b: 6.0633 ± 0.0008 Å
• c: 6.1413 ± 0.0008 Å
• α: 92.207 ± 0.005°
• β: 96.659 ± 0.005°
• γ: 100.975 ± 0.005°
• Cell volume: 149.06 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No