Information card for entry 1574091

Structure parameters

• Chemical name: str2238
• Formula: C76 H55 B Cl F26 N7 O4 Pd
• Calculated formula: C76 H55 B Cl F26 N7 O4 Pd
• SMILES: [Pd]12([n]3c(N4C=1N(CCCC)C=C4)cc(N1C(=O)c4ccc5c6c4c(C1=O)ccc6C(=O)N(C5=O)C(CC)CC)cc3N1C=2N(CCCC)C=C1)Cl.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Fc1c(F)cccc1
• 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: 13.7465 ± 0.0005 Å
• b: 13.7475 ± 0.0005 Å
• c: 21.0944 ± 0.0009 Å
• α: 72.438 ± 0.004°
• β: 78.222 ± 0.004°
• γ: 81.747 ± 0.003°
• Cell volume: 3706.2 ± 0.3 ų
• Cell temperature: 200 ± 0.14 K
• Ambient diffraction temperature: 200 ± 0.14 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1109
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.2072
• Weighted residual factors for all reflections included in the refinement: 0.2348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No