Information card for entry 4514427

Structure parameters

• Formula: C3 H4 N5 Na O5
• Calculated formula: C3 H4 N5 Na O5
• SMILES: O=N(=O)c1[n-]nc(c1N)N(=O)=O.[Na+].O
• Title of publication: Sodium and Potassium 3,5-Dinitro-4-hydropyrazolate: Three-Dimensional Metal‒Organic Frameworks as Promising Super-heat-resistant Explosives
• Authors of publication: Zhang, Jichuan; Zhang, Jiaheng; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean’ne M.
• Journal of publication: ACS Applied Energy Materials
• Year of publication: 2019
• a: 6.3191 ± 0.0009 Å
• b: 6.5094 ± 0.0009 Å
• c: 9.7727 ± 0.0014 Å
• α: 102.679 ± 0.007°
• β: 95.11 ± 0.008°
• γ: 106.715 ± 0.006°
• Cell volume: 370.6 ± 0.09 ų
• Cell temperature: 566 ± 2 K
• Ambient diffraction temperature: 566 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1834
• Weighted residual factors for all reflections included in the refinement: 0.1846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No