Information card for entry 7063557

Structure parameters

• Formula: C14 H27 Cl N6 O4
• Calculated formula: C14 H27 Cl N6 O4
• 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: 10.1984 ± 0.0009 Å
• b: 13.0426 ± 0.0011 Å
• c: 14.4939 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1927.9 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• 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: 0.056
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No