Information card for entry 7064123

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: 12.3802 ± 0.0006 Å
• b: 8.4707 ± 0.0004 Å
• c: 10.1162 ± 0.0005 Å
• α: 90°
• β: 105.237 ± 0.002°
• γ: 90°
• Cell volume: 1023.58 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0921
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1683
• Weighted residual factors for all reflections included in the refinement: 0.1992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No