Information card for entry 7132475

Structure parameters

• Formula: C5 H5 N9 O6
• Calculated formula: C5 H5 N9 O6
• SMILES: O=N(=O)c1[n-]nc(N(=O)=O)c1n1nc(N(=O)=O)cn1.[NH4+]
• 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: 5.1838 ± 0.0008 Å
• b: 9.1275 ± 0.0012 Å
• c: 12.3907 ± 0.0018 Å
• α: 107.311 ± 0.004°
• β: 99.537 ± 0.005°
• γ: 102.736 ± 0.004°
• Cell volume: 528.83 ± 0.13 ų
• Cell temperature: 107 ± 2 K
• Ambient diffraction temperature: 107 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0514
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No