Information card for entry 7242140

Structure parameters

• Chemical name: 2,4,6-triamino-1,3,5-triazine-1,3-dioxide dihydrate
• Formula: C3 H10 N6 O4
• Calculated formula: C3 H10 N6 O4
• SMILES: O=n1c(N)n(=O)c(N)nc1N.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: 4.0471 ± 0.0009 Å
• b: 11.869 ± 0.003 Å
• c: 16.879 ± 0.004 Å
• α: 90°
• β: 91.091 ± 0.004°
• γ: 90°
• Cell volume: 810.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0407
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No