Information card for entry 1567750

Structure parameters

• Common name: ammonium dinitramide urea cocrystal
• Chemical name: ammonium dinitramide urea cocrystal
• Formula: C2 H12 N8 O6
• Calculated formula: C2 H12 N8 O6
• SMILES: O=C(N)N.O=C(N)N.N(=O)(=O)N=N([O-])=O.[NH4+]
• 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: 14.6572 ± 0.0004 Å
• b: 3.71857 ± 0.00012 Å
• c: 20.3958 ± 0.0007 Å
• α: 90°
• β: 108.778 ± 0.003°
• γ: 90°
• Cell volume: 1052.48 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No