Information card for entry 4069893

Structure parameters

• Formula: C39 H34 Cl6 O P2 Pd
• Calculated formula: C38 H32 Cl4 O P2 Pd
• SMILES: [Pd]1(Cl)(Cl)[P](c2ccccc2c2c(OC)cccc2[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Synthesis of Biaryl Diphosphines via a Stepwise Regioselective Double Diels−Alder Cycloaddition−Elimination Sequence: Efficient Ligands for the Palladium-Catalyzed Amination of Aromatic Bromides
• Authors of publication: Doherty, Simon; Smyth, Catherine H.; Harrington, Ross W.; Clegg, William
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 17
• Pages of publication: 5273
• a: 11.238 ± 0.003 Å
• b: 11.472 ± 0.003 Å
• c: 14.926 ± 0.003 Å
• α: 92.92 ± 0.03°
• β: 93.4 ± 0.03°
• γ: 103.874 ± 0.016°
• Cell volume: 1860.6 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0351
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No