Information card for entry 1574090

Structure parameters

• Chemical name: complex 7
• Formula: C40 H42 Br3 Cl2 N6 O4 Pd
• Calculated formula: C40 H42 Br3 Cl2 N6 O4 Pd
• SMILES: [Pd]12(Br)(Br)(Br)=C3N(C=CN3CCCC)c3c2c(N2C=1N(C=C2)CCCC)cc(N1C(=O)c2ccc4c5c2c(C1=O)ccc5C(=O)N(C4=O)C(CC)CC)c3.ClCCl
• Title of publication: Fluoride-induced redox-switchable behaviour of a palladium(ii)/(iv) couple
• Authors of publication: Martínez-Vivas, Sebastián; Poyatos, Macarena; Peris, Eduardo
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 15
• Pages of publication: 6257 - 6264
• a: 11.0685 ± 0.0006 Å
• b: 27.3218 ± 0.001 Å
• c: 14.8974 ± 0.0006 Å
• α: 90°
• β: 110.129 ± 0.005°
• γ: 90°
• Cell volume: 4230 ± 0.4 ų
• Cell temperature: 270 ± 5 K
• Ambient diffraction temperature: 270 ± 5 K
• Number of distinct elements: 7
• 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: 0.1157
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.213
• Weighted residual factors for all reflections included in the refinement: 0.2549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No