Information card for entry 4310566

Structure parameters

• Formula: C57 H67 Cl4 N3 O6 Pd3 S2
• Calculated formula: C57 H67 Cl4 N3 O6 Pd3 S2
• SMILES: [S]12[Pd]3([S]4([Pd]51([N](=Cc1c5cc(cc1)OCC)c1ccc(cc1)OCC)[Pd]124[N](=Cc2c1cc(cc2)OCC)c1ccc(cc1)OCC)CCCC)[N](=Cc1c3cc(cc1)OCC)c1ccc(cc1)OCC.ClCCl.ClCCl
• Title of publication: Formation of Trinuclear Palladium Orthometalated Complexes with Unprecedented Asymmetrical (μ3-S)(μ3-X) Bridges (X = OH, SR, O2CR) from μ2-Hydroxo Dimeric Complexes and CS2
• Authors of publication: Pablo Espinet; Celia Hernández; José M. Martín-Alvarez; Jesús A. Miguel
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 843 - 845
• a: 13.63 ± 0.01 Å
• b: 14.167 ± 0.011 Å
• c: 16.393 ± 0.012 Å
• α: 80.885 ± 0.015°
• β: 82.382 ± 0.015°
• γ: 78.95 ± 0.014°
• Cell volume: 3050 ± 4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0897
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No