Information card for entry 4133461

Structure parameters

• Chemical name: dimethylammonium nitroformate
• Formula: C3 H8 N4 O6
• Calculated formula: C3 H8 N4 O6
• SMILES: O=N([O-])=C(N(=O)=O)N(=O)=O.[NH2+](C)C
• Title of publication: Formamidinium Nitroformate: An Insensitive RDX Alternative.
• Authors of publication: Baxter, Amanda F.; Martin, Igor; Christe, Karl O.; Haiges, Ralf
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 44
• Pages of publication: 15089 - 15098
• a: 7.409 ± 0.003 Å
• b: 9.031 ± 0.004 Å
• c: 12.671 ± 0.005 Å
• α: 90°
• β: 92.666 ± 0.007°
• γ: 90°
• Cell volume: 846.9 ± 0.6 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0672
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No