Information card for entry 7062493

Structure parameters

• Formula: C21 H15 Cl N2 O2 Pd S
• Calculated formula: C21 H15 Cl N2 O2 Pd S
• SMILES: [Pd]12(Oc3c(C=[N]1c1c(c4sc5c([n]24)cccc5)cccc1)cc(OC)cc3)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: 12.996 ± 0.002 Å
• b: 10.9433 ± 0.0015 Å
• c: 26.809 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3812.8 ± 1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 7
• 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: 0.0441
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.236
• 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