Information card for entry 7064130

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: 8.6057 ± 0.0004 Å
• b: 23.527 ± 0.0009 Å
• c: 12.9863 ± 0.0006 Å
• α: 90°
• β: 107.695 ± 0.001°
• γ: 90°
• Cell volume: 2504.89 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0527
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No