Information card for entry 7242135

Structure parameters

• Chemical name: 4,6-diamino-1,3-dihydroxy-2-oxo-2,3-dihydro-1,3,5-triazin-1-ium nitrate
• Formula: C3 H6 N6 O6
• Calculated formula: C3 H6 N6 O6
• SMILES: ON1C(=O)N(O)C(=NC1=[NH2+])N.O=N(=O)[O-]
• Title of publication: Adjacent N→O and C‒NH2 groups — a highly efficient amphoteric structure for energetic materials resulting from tautomerization proved by crystal engineering
• Authors of publication: Feng, Zhicun; Zhang, Yu; Li, Yanan; Xu, Kangzhen
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 7
• Pages of publication: 1544 - 1549
• a: 15.358 ± 0.006 Å
• b: 7.426 ± 0.003 Å
• c: 15.144 ± 0.006 Å
• α: 90°
• β: 111.743 ± 0.007°
• γ: 90°
• Cell volume: 1604.3 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1017
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No