Information card for entry 7061666

Structure parameters

• Formula: C4 H8 N8 O9
• Calculated formula: C4 H8 N8 O9
• SMILES: O=N([O-])=C(n1nc(N(=O)=O)c(N)c1N(=O)=O)N(=O)=O.O.[NH4+]
• Title of publication: Simple methods for the introduction of nitrate ester, amino and diazo-oxide substituents into dinitromethylpyrazole
• Authors of publication: Zhang, Xiya; Lin, Xiangyang
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 29
• Pages of publication: 14186 - 14191
• a: 10.9418 ± 0.0019 Å
• b: 15.988 ± 0.003 Å
• c: 6.7678 ± 0.001 Å
• α: 90°
• β: 100.161 ± 0.006°
• γ: 90°
• Cell volume: 1165.4 ± 0.3 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0801
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No