Information card for entry 7242142

Structure parameters

• Chemical name: 2,4,6-triamino-1,3-dihydroxy-1,3,5-triazine-1,3-diium dinitrate monohydrate
• Formula: C3 H10 N8 O9
• Calculated formula: C3 H10 N8 O9
• SMILES: ON1C(=[NH2+])N(O)C(N)=NC1=[NH2+].O=N(=O)[O-].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: 7.448 ± 0.003 Å
• b: 8.709 ± 0.004 Å
• c: 10.072 ± 0.004 Å
• α: 114.164 ± 0.006°
• β: 94.456 ± 0.006°
• γ: 107.497 ± 0.007°
• Cell volume: 553.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1059
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No