Information card for entry 7130476

Structure parameters

• Common name: DDP
• Chemical name: 3,4-diaminofurazan-3,4-dinitro-1H-pyrazole-peroxosolvate
• Formula: C5 H8 N8 O7
• Calculated formula: C5 H8 N8 O7
• 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: 25.6236 ± 0.0002 Å
• b: 5.464 ± 0.0001 Å
• c: 8.1385 ± 0.0001 Å
• α: 90°
• β: 96.755 ± 0.001°
• γ: 90°
• Cell volume: 1131.54 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No