Information card for entry 4065312

Structure parameters

• Formula: C60.5 H73 Cl2 N P2 Pd S2
• Calculated formula: C60.5 H73 Cl2 N P2 Pd S2
• SMILES: [Pd]12(SP(c3ccccc3)(c3ccccc3)=C3c4c(C(=C23)P(=[S]1)(c1ccccc1)c1ccccc1)cccc4)C#Cc1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.C(Cl)Cl.CCCCC
• 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: 22.9077 ± 0.0009 Å
• b: 14.8401 ± 0.0006 Å
• c: 17.244 ± 0.0007 Å
• α: 90°
• β: 98.765 ± 0.002°
• γ: 90°
• Cell volume: 5793.7 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1076
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No