Information card for entry 7061651

Structure parameters

• Formula: C4 H Cl2 N5 O2
• Calculated formula: C4 H Cl2 N5 O2
• SMILES: Clc1n(=O)n(=O)c(Cl)c2n[nH]nc12
• 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: 13.829 ± 0.003 Å
• b: 7.0389 ± 0.0013 Å
• c: 15.224 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1481.9 ± 0.5 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1028
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No