Information card for entry 7717200

Structure parameters

• Formula: C6 H6 N8 O6
• Calculated formula: C6 H6 N8 O6
• Title of publication: <i>N</i>-Methylene-C-linked nitropyrazoles and 1,2,4-triazol-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 (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 42
• Pages of publication: 17179 - 17189
• a: 8.4322 ± 0.0006 Å
• b: 6.1733 ± 0.0004 Å
• c: 10.2585 ± 0.0007 Å
• α: 90°
• β: 103.42 ± 0.002°
• γ: 90°
• Cell volume: 519.42 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No