Information card for entry 7106695

Structure parameters

• Formula: C31 H43 Cl2 O P3 Pd
• Calculated formula: C31 H43 Cl2 O P3 Pd
• SMILES: c12ccccc1[P](C(C)C)(C(C)C)[Pd]1(c3ccccc3)P2(=O)c2ccccc2[P]1(C(C)C)C(C)C.C(Cl)Cl
• Title of publication: Original Phenyl-P(O) Bond Cleavage at Palladium(0): a Combined Experimental and Computational Study
• Authors of publication: Eric J. Derrah; Sonia Ladeira; Ghenwa Bouhadir; Karinne Miqueu; Didier Bourissou
• Journal of publication: Chem. Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 8611
• a: 14.9722 ± 0.0003 Å
• b: 14.3214 ± 0.0003 Å
• c: 32.18 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6900.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No