Information card for entry 2019514

Structure parameters

• Chemical name: (<i>R</i>,<i>R</i>/<i>S</i>,<i>S</i>)-Bis{μ-[2-(diphenylphosphanyl)ferrocen-1-yl]methanethiolato-κ^3^<i>P</i>,<i>S</i>:<i>S</i>}bis[chloridopalladium(II)] pentane disolvate
• Formula: C56 H64 Cl2 Fe2 P2 Pd2 S2
• Calculated formula: C46 H40 Cl2 Fe2 P2 Pd2 S2
• SMILES: [c]123[c]4([cH]5[cH]6[cH]1[Fe]17893456[cH]3[cH]1[cH]7[cH]8[cH]93)C[S]1[Pd]([P]2(c2ccccc2)c2ccccc2)(Cl)[S]2C[c]34[c]5([cH]6[cH]7[cH]4[Fe]489%103567[cH]3[cH]4[cH]9[cH]%10[cH]83)[P]([Pd]12Cl)(c1ccccc1)c1ccccc1
• Title of publication: A new <i>P</i>,<i>S</i>-coordinating ferrocenyl ligand: synthesis of a precursor and its coordination compounds with Pd^II^ and Pt^II^
• Authors of publication: Mouas Toma, Nardjes; Daran, Jean-Claude; Merazig, Hocine; Manoury, Eric
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: 460 - 464
• a: 22.5734 ± 0.0004 Å
• b: 11.0824 ± 0.0002 Å
• c: 21.1091 ± 0.0004 Å
• α: 90°
• β: 105.653 ± 0.001°
• γ: 90°
• Cell volume: 5084.96 ± 0.16 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections included in the refinement: 0.0508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes