Information card for entry 7064125

Structure parameters

• Formula: C9 H6 N6 O8
• Calculated formula: C9 H6 N6 O8
• Title of publication: Single-step nitration of N,N′-Bispyrrolylmethane: Polynitro Derivatives as Insensitive Energetic Materials
• Authors of publication: Panda, Pradeepta; Shanmugapriya, V.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• a: 18.5849 ± 0.0017 Å
• b: 10.4912 ± 0.0008 Å
• c: 6.2223 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1213.21 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0352
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No