Information card for entry 7104140

Structure parameters

• Formula: C44 H33 Cl O4 P2 Pd
• Calculated formula: C44 H33 Cl O4 P2 Pd
• SMILES: C123c4c5cccc4C(c4c1c(ccc4)[P](c1ccccc1)(c1ccccc1)[Pd]3(Cl)[P]5(c1ccccc1)c1ccccc1)C(=C2C(=O)OC)C(=O)OC
• Title of publication: Diels-Alder cycloaddition as a new approach toward stable PC(sp3)P-metalated compounds.
• Authors of publication: Azerraf, Clarite; Shpruhman, Alina; Gelman, Dmitri
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 4
• Pages of publication: 466 - 468
• a: 8.3159 ± 0.0005 Å
• b: 11.2104 ± 0.0007 Å
• c: 38.813 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3618.4 ± 0.4 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No