Information card for entry 7063556

Structure parameters

• Formula: C3 H2 N6 O
• Calculated formula: C3 H2 N6 O
• 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; Leonov, Nikita E.; Anikin, Oleg V.; Klenov, Michael S.; Churakov, Aleksandr M.; Strelenko, Yuri A.; Novikov, Roman A.; Fedyanin, Ivan V.; Pivkina, Alla N.; Kon'kova, Tatyana S.; Sinditskii, Valery P.; Smirnova, Anastasia D.; Tartakovsky, Vladimir
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• a: 3.6557 ± 0.0005 Å
• b: 10.3968 ± 0.0014 Å
• c: 13.7717 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 523.43 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No