Information card for entry 8106974

Structure parameters

• Formula: C9 H11 K N16 O5
• Calculated formula: C9 H11 K N16 O5
• Title of publication: Crystal structure of potassium (E)-5-oxo-4-((5-oxo-1H-1,2,4-triazol-4(5H)-yl)diazenyl)-4,5-dihydro-1,2,4-triazol-1-ide – (E)-4,4-diazene-1,2-diylbis(2,4-dihydro-3H-1,2,4-triazol-3-one) – methanol (1/1/1), C9H11N16KO5
• Authors of publication: Zhao, Benbo; Ge, Zhen; Luo, Yunjun
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 3
• Pages of publication: 679 - 680
• a: 7.983 ± 0.002 Å
• b: 9.731 ± 0.002 Å
• c: 12.3 ± 0.004 Å
• α: 84.689 ± 0.009°
• β: 86.779 ± 0.009°
• γ: 69.45 ± 0.007°
• Cell volume: 890.6 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0571
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No