Information card for entry 4071338

Structure parameters

• Formula: C58 H44 Cl6 P2 Pd
• Calculated formula: C58 H44 Cl6 P2 Pd
• SMILES: [Pd]1(Cl)(Cl)[P](C2=C(C3=C([P]1(c1ccccc1)c1ccccc1)C1c4c(cccc4)C3c3c1cccc3)C1c3ccccc3C2c2ccccc12)(c1ccccc1)c1ccccc1.ClCCl.ClCCl
• Title of publication: Biaryl-Like CATPHOS Diphosphines via Double Diels‒Alder Cycloaddition between 1,4-Bis(diphenylphosphinoyl)buta-1,3-diyne and Anthracenes: Efficient Ligands for the Palladium-Catalyzed Amination of Aromatic Bromides and α-Arylation of Ketones
• Authors of publication: Doherty, Simon; Knight, Julian G.; Smyth, Catherine H.; Harrington, Ross W.; Clegg, William
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 8
• Pages of publication: 1679
• a: 14.0682 ± 0.0013 Å
• b: 12.4225 ± 0.0011 Å
• c: 14.9801 ± 0.0014 Å
• α: 90°
• β: 102.862 ± 0.001°
• γ: 90°
• Cell volume: 2552.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0982
• 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