Information card for entry 7061655

Structure parameters

• Formula: C4 H N7 O3
• Calculated formula: C4 H N7 O3
• 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: 9.3585 ± 0.0014 Å
• b: 5.3944 ± 0.0009 Å
• c: 15.367 ± 0.002 Å
• α: 90°
• β: 94.035 ± 0.004°
• γ: 90°
• Cell volume: 773.9 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• 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: 0.1176
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No