Information card for entry 4065311

Structure parameters

• Formula: C40 H32 Cl2 O4 P2 Pd S2
• Calculated formula: C40 H32 Cl2 O4 P2 Pd S2
• SMILES: [Pd]123[S]=P(c4ccccc4)(c4ccccc4)C4c5c(cccc5)C(=C(C(=O)OC)C3(P(=[S]2)(c2ccccc2)c2ccccc2)C(=O)OC)C1=4.ClCCl
• Title of publication: The 2-Indenylidene Chloropalladate {PdCl[Ind(Ph2P═S)2]}(nBu4N): A Versatile Pincer Complex with “Innocent” and “Noninnocent” Behavior
• Authors of publication: Oulié, Pascal; Nebra, Noel; Ladeira, Sonia; Martin-Vaca, Blanca; Bourissou, Didier
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 23
• Pages of publication: 6416
• a: 8.5916 ± 0.0002 Å
• b: 10.5025 ± 0.0002 Å
• c: 21.704 ± 0.0005 Å
• α: 79.552 ± 0.002°
• β: 83.045 ± 0.002°
• γ: 80.747 ± 0.002°
• Cell volume: 1892.35 ± 0.07 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 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: 0.0707
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No