Information card for entry 7016299

Structure parameters

• Formula: C52 H42 B Cl2 F4 P3 Pd S2
• Calculated formula: C52 H42 B Cl2 F4 P3 Pd S2
• SMILES: C12c3ccccc3C3=C1[Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([S]=P2(c1ccccc1)c1ccccc1)[S]=P3(c1ccccc1)c1ccccc1.C(Cl)Cl.[B](F)(F)(F)[F-]
• 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: 12.1914 ± 0.0003 Å
• b: 14.4571 ± 0.0003 Å
• c: 14.9919 ± 0.0003 Å
• α: 110.963 ± 0.001°
• β: 97.985 ± 0.001°
• γ: 93.245 ± 0.002°
• Cell volume: 2427.34 ± 0.09 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No