Information card for entry 4108569

Structure parameters

• Formula: C104 H84 O8 P4 Pd4
• Calculated formula: C104 H84 O8 P4 Pd4
• SMILES: [Pd]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)[O]([Pd]3(c4c(C(=[O][Pd]5([P](c6ccccc6)(c6ccccc6)c6ccccc6)[O]([Pd]6(c7c(C(=[O]1)O6)c(ccc7)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)c1c5cccc1C)O3)c(ccc4)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)c1c2cccc1C
• Title of publication: Synthesis of 1,2- and 1,3-Dicarboxylic Acids via Pd(II)-Catalyzed Carboxylation of Aryl and Vinyl C-H Bonds
• Authors of publication: Ramesh Giri; Jin-Quan Yu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 14082 - 14083
• a: 23.651 ± 0.009 Å
• b: 15.403 ± 0.006 Å
• c: 27.484 ± 0.011 Å
• α: 90°
• β: 97.371 ± 0.006°
• γ: 90°
• Cell volume: 9930 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No