Information card for entry 7717201

Structure parameters

• Formula: C6 H7 N9 O5
• Calculated formula: C6 H7 N9 O5
• Title of publication: N-Methylene-C-Linked Nitropyrazoles and 1,2,4-Triazolone-3-one: Thermally Stable Energetic Materials with Reduced Sensitivity
• Authors of publication: Pandey, Krishna; Das, Priyanka; Khatri, Meera; Kumar, Dheeraj
• Journal of publication: Dalton Transactions
• Year of publication: 2024
• a: 7.2377 ± 0.0004 Å
• b: 7.5343 ± 0.0004 Å
• c: 38.309 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2089.03 ± 0.19 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No