Information card for entry 7061653

Structure parameters

• Formula: C4 H4 N4 O4
• Calculated formula: C4 H4 N4 O4
• Title of publication: Synthesis of heterocyclic (triazole, furoxan, furazan) fused pyridazine di-N-oxides via hypervalent iodine oxidation
• Authors of publication: Zhang, Qi; He, Chunlin; Pang, Siping
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 30
• Pages of publication: 14324 - 14327
• a: 5.0887 ± 0.0016 Å
• b: 7.8054 ± 0.0019 Å
• c: 7.906 ± 0.002 Å
• α: 89.639 ± 0.007°
• β: 80.847 ± 0.01°
• γ: 89.131 ± 0.01°
• Cell volume: 309.98 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No