Information card for entry 7242138

Structure parameters

• Chemical name: sodium 4,6-diamino-3-oxido-2-oxo-2,3-dihydro-1,3,5-triazine-1-oxide tetrahydrate
• Formula: C3 H12 N5 Na O7
• Calculated formula: C3 H12 N5 Na 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: 10.619 ± 0.002 Å
• b: 7.138 ± 0.0014 Å
• c: 14.224 ± 0.003 Å
• α: 90°
• β: 103.238 ± 0.003°
• γ: 90°
• Cell volume: 1049.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0546
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No