Information card for entry 1567753

Structure parameters

• Common name: ammonium hexafluorophosphate pyrazine-1,4-dioxide cocrystal
• Chemical name: ammonium hexafluorophosphate pyrazine-1,4-dioxide cocrystal
• Formula: C2 H6 F6 N2 O P
• Calculated formula: C2 H6 F6 N2 O P
• Title of publication: Discovery strategy leads to the first melt-castable cocrystal based on an energetic oxidizing salt
• Authors of publication: Bellas, Michael K.; Matzger, Adam J.
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 41
• Pages of publication: 12100 - 12106
• a: 11.4292 ± 0.0005 Å
• b: 5.5925 ± 0.0002 Å
• c: 11.1451 ± 0.0004 Å
• α: 90°
• β: 92.547 ± 0.004°
• γ: 90°
• Cell volume: 711.67 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0788
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.2177
• Weighted residual factors for all reflections included in the refinement: 0.2254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No