Information card for entry 7045639

Structure parameters

• Formula: C20.5 H15 Br Cl3 N O Pd S
• Calculated formula: C20.5 H15 Br Cl3 N O Pd S
• SMILES: [Pd]12([N](=Cc3c(O2)c(Br)cc(Cl)c3)c2ccccc2[S]1Cc1ccccc1)Cl.ClCCl
• Title of publication: Synthesis of a new series of Ni(ii), Cu(ii), Co(ii) and Pd(ii) complexes with an ONS donor Schiff base: crystal structure, DFT study and catalytic investigation of palladium and nickel complexes towards deacylative sulfenylation of active methylenes and regioselective 3-sulfenylation of indoles via thiouronium salt formation.
• Authors of publication: Devi, Namita; Sarma, Kuladip; Rahaman, Rajjakfur; Barman, Pranjit
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 13
• Pages of publication: 4583 - 4595
• a: 10.6104 ± 0.0007 Å
• b: 19.4262 ± 0.0012 Å
• c: 21.1694 ± 0.0014 Å
• α: 90°
• β: 98.098 ± 0.004°
• γ: 90°
• Cell volume: 4319.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1564
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No