Information card for entry 7242136

Structure parameters

• Chemical name: sodium 4,6-diamino-2-imino-3-oxido-2,3-dihydro-1,3,5-triazine-1-oxide pentahydrate
• Formula: C6 H30 N12 Na2 O14
• Calculated formula: C6 H30 N12 Na2 O14
• 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: 7.055 ± 0.003 Å
• b: 8.868 ± 0.004 Å
• c: 9.776 ± 0.004 Å
• α: 86.644 ± 0.007°
• β: 69.909 ± 0.007°
• γ: 87.122 ± 0.008°
• Cell volume: 573.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1594
• Residual factor for significantly intense reflections: 0.1089
• Weighted residual factors for significantly intense reflections: 0.2548
• Weighted residual factors for all reflections included in the refinement: 0.3113
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No