Information card for entry 7130477

Structure parameters

• Common name: DDH
• Chemical name: 3,4-diaminofurazan-3,4-dinitro-1H-pyrazole-hydrate
• Formula: C5 H8 N8 O6
• Calculated formula: C5 H8 N8 O6
• SMILES: o1nc(N)c(N)n1.O=N(=O)c1c(n[nH]c1)N(=O)=O.O
• Title of publication: Peroxosolvate discovery method leads to first cocrystal with three energetic components.
• Authors of publication: Bellas, Michael K.; Matzger, Adam J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• Journal volume: 58
• Journal issue: 63
• Pages of publication: 8806 - 8809
• a: 5.36177 ± 0.00004 Å
• b: 8.07141 ± 0.00005 Å
• c: 25.18846 ± 0.00016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1090.08 ± 0.013 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No