Information card for entry 4083814

Structure parameters

• Formula: C43 H37 Cl2 I O2 P2 Pd
• Calculated formula: C43 H37 Cl2 I O2 P2 Pd
• SMILES: I[Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c(O)cccc1O.ClCCl
• Title of publication: PCP Pincer Palladium Complexes and Their Catalytic Properties: Synthesis via the Electrophilic Ligand Introduction Route
• Authors of publication: Kimura, Tsutomu; Uozumi, Yasuhiro
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 20
• Pages of publication: 4883
• a: 11.877 ± 0.01 Å
• b: 12.266 ± 0.01 Å
• c: 13.875 ± 0.011 Å
• α: 90.175 ± 0.012°
• β: 94.556 ± 0.009°
• γ: 99.764 ± 0.012°
• Cell volume: 1985 ± 3 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.247
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No