Information card for entry 7242137

Structure parameters

• Chemical name: 4,6-diamino-3-hydroxy-2-oxo-2,3-dihydro-1,3,5-triazine-1-oxide hemihydrate
• Formula: C6 H12 N10 O7
• Calculated formula: C6 H12 N10 O7
• 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: 13.067 ± 0.003 Å
• b: 14.398 ± 0.003 Å
• c: 6.5342 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1229.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1057
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No