Information card for entry 4133462

Structure parameters

• Chemical name: methylhydrazinium nitroformate
• Formula: C2 H7 N5 O6
• Calculated formula: C2 H7 N5 O6
• SMILES: C(=N([O-])=O)(N(=O)=O)N(=O)=O.C[NH2+]N
• 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: 8.5003 ± 0.0011 Å
• b: 9.2107 ± 0.0012 Å
• c: 10.3713 ± 0.0014 Å
• α: 90°
• β: 108.348 ± 0.002°
• γ: 90°
• Cell volume: 770.73 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0525
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No