Information card for entry 7242143

Structure parameters

• Chemical name: 2,4,6-triamino-3-hydroxy-1,3,5-triazin-3-ium-1-oxide nitrate monohydrate
• Formula: C3 H9 N7 O6
• Calculated formula: C3 H9 N7 O6
• SMILES: O=N1=C(N)N(O)C(N)=NC1=[NH2+].O=N(=O)[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: 6.635 ± 0.003 Å
• b: 13.288 ± 0.006 Å
• c: 10.347 ± 0.002 Å
• α: 90°
• β: 96.915 ± 0.018°
• γ: 90°
• Cell volume: 905.6 ± 0.6 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: 0.1915
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 0.767
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No