Information card for entry 2244065

Structure parameters

• Chemical name: (<i>E</i>)-3-({6-[2-(4-Chlorophenyl)ethenyl]-3-oxo-2,3-dihydropyridazin-4-yl}methyl)pyridin-1-ium chloride dihydrate
• Formula: C18 H19 Cl2 N3 O3
• Calculated formula: C18 H19 Cl2 N3 O3
• SMILES: [Cl-].Clc1ccc(/C=C/c2n[nH]c(=O)c(c2)Cc2c[nH+]ccc2)cc1.O.O
• Title of publication: Crystal structure of (<i>E</i>)-3-({6-[2-(4-chlorophenyl)ethenyl]-3-oxo-2,3-dihydropyridazin-4-yl}methyl)pyridin-1-ium chloride dihydrate
• Authors of publication: Daoui, Said; Çınar, Emine Berrin; Dege, Necmi; Benchat, Noureddine; Saif, Eiad; Karrouchi, Khalid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 4
• Pages of publication: 458 - 462
• a: 19.6562 ± 0.0014 Å
• b: 7.5587 ± 0.0003 Å
• c: 26.4903 ± 0.0016 Å
• α: 90°
• β: 109.762 ± 0.005°
• γ: 90°
• Cell volume: 3704 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes