Information card for entry 7248781

Structure parameters

• Formula: C2 H4 N6 O
• Calculated formula: C2 H4 N6 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
• Journal volume: 26
• Journal issue: 25
• Pages of publication: 3349 - 3362
• a: 12.1399 ± 0.0008 Å
• b: 3.6287 ± 0.0003 Å
• c: 11.6102 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 511.45 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 53
• Hermann-Mauguin space group symbol: P m n a
• Hall space group symbol: -P 2ac 2
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No