Information card for entry 4065313

Structure parameters

• Formula: C35 H29 Cl2 I P2 Pd S2
• Calculated formula: C35 H29 Cl2 I P2 Pd S2
• SMILES: I[Pd]12C3C(P(=[S]1)(c1ccccc1)c1ccccc1)(c1c(C=3P(=[S]2)(c2ccccc2)c2ccccc2)cccc1)C.C(Cl)Cl
• 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: 10.8654 ± 0.0003 Å
• b: 20.5479 ± 0.0004 Å
• c: 15.4334 ± 0.0004 Å
• α: 90°
• β: 96.366 ± 0.001°
• γ: 90°
• Cell volume: 3424.43 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0454
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0686
• 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