Information card for entry 7061654

Structure parameters

• Formula: C27 H22 N2 O6 S Zn
• Calculated formula: C25 H14 N2 O4 S Zn
• 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: 10.115 ± 0.012 Å
• b: 19.4 ± 0.03 Å
• c: 16.472 ± 0.017 Å
• α: 90°
• β: 102.15 ± 0.02°
• γ: 90°
• Cell volume: 3160 ± 7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• 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: 0.1338
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1811
• Weighted residual factors for all reflections included in the refinement: 0.1966
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No