Information card for entry 7016297

Structure parameters

• Formula: C52 H42 Cl3 P3 Pd S2
• Calculated formula: C52 H42 Cl3 P3 Pd S2
• SMILES: [Pd]2(Cl)([S]=P(C12C=C(P(=S)(c2ccccc2)c2ccccc2)c2ccccc12)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Original palladium pincer complexes deriving from 1,3-bis(thiophosphinoyl)indene proligands: C(sp(3))-H versus C(sp(2))-H bond activation.
• Authors of publication: Nebra, Noel; Lisena, Jérôme; Saffon, Nathalie; Maron, Laurent; Martin-Vaca, Blanca; Bourissou, Didier
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 35
• Pages of publication: 8912 - 8921
• a: 11.4556 ± 0.0003 Å
• b: 12.5154 ± 0.0003 Å
• c: 18.2257 ± 0.0006 Å
• α: 102.868 ± 0.002°
• β: 96.921 ± 0.002°
• γ: 108.763 ± 0.002°
• Cell volume: 2359.21 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No