Information card for entry 1567429

Structure parameters

• Formula: C20 H12 Cl4 N8 Na2 O14 Pd
• Calculated formula: C20 H12 Cl4 N8 Na2 O14 Pd
• SMILES: c1(=O)c(cc(cn1[Pd](n1c(=O)c(cc(c1)Cl)N(=O)=O)(n1c(=O)c(cc(c1)Cl)N(=O)=O)n1c(=O)c(cc(c1)Cl)N(=O)=O)Cl)N(=O)=O.O.O.[Na+].[Na+]
• Title of publication: Non-directed Pd-catalysed electrooxidative olefination of arenes
• Authors of publication: Panja, Subir; Ahsan, Salman; Pal, Tanay; Kolb, Simon; Ali, Wajid; Sharma, Sulekha; Das, Chandan; Grover, Jagrit; Dutta, Arnab; Werz, Daniel B.; Paul, Amit; Maiti, Debabrata
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 32
• Pages of publication: 9432 - 9439
• a: 9.2426 ± 0.0006 Å
• b: 18.4473 ± 0.0014 Å
• c: 35.708 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6088.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1709
• Residual factor for significantly intense reflections: 0.1177
• Weighted residual factors for significantly intense reflections: 0.2428
• Weighted residual factors for all reflections included in the refinement: 0.2701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No