Information card for entry 7064124

Structure parameters

• Formula: C9 H8 N4 O4
• Calculated formula: C9 H8 N4 O4
• 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: 10.2722 ± 0.0005 Å
• b: 8.8323 ± 0.0004 Å
• c: 11.4857 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1042.06 ± 0.08 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.256
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No