Information card for entry 7132474

Structure parameters

• Formula: C5 H3 N9 O6
• Calculated formula: C5 H3 N9 O6
• SMILES: n1(nc(N(=O)=O)cn1)c1c(n(nc1N(=O)=O)N)N(=O)=O
• Title of publication: Synthetic manifestation of trinitro-pyrazolo-2<i>H</i>-1,2,3-triazoles (TNPT) as insensitive energetic materials.
• Authors of publication: Balaraju, Muntha; Kommu, Nagarjuna; Vangara, Srinivas; Sahoo, Aswini K.; Thaltiri, Vikranth; Sahoo, Akhila K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 7
• Pages of publication: 827 - 830
• a: 8.8502 ± 0.0004 Å
• b: 7.3093 ± 0.0004 Å
• c: 16.7588 ± 0.0007 Å
• α: 90°
• β: 98.44 ± 0.004°
• γ: 90°
• Cell volume: 1072.37 ± 0.09 ų
• Cell temperature: 298.35 K
• Ambient diffraction temperature: 298.35 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1318
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1798
• Weighted residual factors for all reflections included in the refinement: 0.2247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No