Information card for entry 7064126

Structure parameters

• Formula: C9 H9 N3 O2
• Calculated formula: C9 H9 N3 O2
• 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: 6.952 ± 0.005 Å
• b: 17.512 ± 0.01 Å
• c: 7.541 ± 0.004 Å
• α: 90°
• β: 96.98 ± 0.03°
• γ: 90°
• Cell volume: 911.3 ± 1 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: 0.4566
• Residual factor for significantly intense reflections: 0.1849
• Weighted residual factors for significantly intense reflections: 0.3717
• Weighted residual factors for all reflections included in the refinement: 0.5216
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No