Information card for entry 7242139

Structure parameters

• Chemical name: potassium 4,6-diamino-2-imino-3-oxido-2,3-dihydro-1,3,5-triazine-1-oxide
• Formula: C3 H5 K N6 O2
• Calculated formula: C3 H5 K N6 O2
• 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: 13.776 ± 0.007 Å
• b: 3.764 ± 0.002 Å
• c: 12.796 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 663.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 0.833
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No