Information card for entry 7062492

Structure parameters

• Formula: C20 H11 Cl F2 N2 O Pd S
• Calculated formula: C20 H11 Cl F2 N2 O Pd S
• SMILES: [Pd]12(Oc3c(C=[N]2c2c(c4sc5c([n]14)cccc5)cccc2)cc(F)cc3F)Cl
• Title of publication: Novel Pd(ii) pincer complexes bearing salicylaldimine-based benzothiazole derivatives: synthesis, structural characterization, DNA/BSA binding, and biological evaluation
• Authors of publication: Wongsuwan, Sutthida; Chatwichien, Jaruwan; Sirisaksoontorn, Weekit; Chainok, Kittipong; Songsasen, Apisit; Chotima, Ratanon
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 22
• Pages of publication: 10624 - 10637
• a: 12.4974 ± 0.0003 Å
• b: 11.1274 ± 0.0003 Å
• c: 25.9429 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3607.71 ± 0.17 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 8
• 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: 0.0357
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No