Information card for entry 7248784

Structure parameters

• Formula: C2 H5 N7 O
• Calculated formula: C2 H5 N7 O
• Title of publication: Insight into the structural and energetic features of substituted triazolofurazans
• Authors of publication: Balabanova, Sofya P.; Voronin, Alexey A.; Churakov, Alexandr M.; Klenov, Michael S.; Fedyanin, Ivan V.; Pivkina, Alla N.; Meerov, Dmitry B.; Kon'kova, Tatiana S.; Matyushin, Yurii N.; Strelenko, Yurii A.; Erokhin, Kirill S.; Zelenov, Victor P.; Tartakovsky, Vladimir A.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• a: 14.1872 ± 0.0015 Å
• b: 9.3706 ± 0.0007 Å
• c: 8.6822 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1154.23 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No