Information card for entry 4109051

Structure parameters

• Formula: C64 H70 Cl4 N12 O19 Pd2 Ru2
• Calculated formula: C64 H48 Cl4 N12 O19 Pd2 Ru2
• SMILES: [Ru]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.[Ru]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.[Pd]12(OC(=O)C(=O)O1)OC(=O)C(=O)O2.[Pd](Cl)(Cl)([Cl-])[Cl-].O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Six-fold Oxygen-Coordinated Triplet (S= 1) Palladium(II) Moieties Templated by Tris(bipyridine)ruthenium(II) Ions
• Authors of publication: Fabrice Pointillart; Cyrille Train; Françoise Villain; Patrick Gredin; Lise-Marie Chamoreau; Michel Gruselle; Gabriel Aullon; Santiago Alvarez; Michel Verdaguer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 1327 - 1334
• a: 12.4366 ± 0.0017 Å
• b: 25.409 ± 0.003 Å
• c: 12.862 ± 0.003 Å
• α: 90°
• β: 113.313 ± 0.012°
• γ: 90°
• Cell volume: 3732.6 ± 1.2 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No