Information card for entry 7063555

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; 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: 3.879 ± 0.0003 Å
• b: 6.2602 ± 0.0005 Å
• c: 12.9022 ± 0.0011 Å
• α: 90°
• β: 98.274 ± 0.002°
• γ: 90°
• Cell volume: 310.05 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No