Information card for entry 4068142

Structure parameters

• Formula: C41 H70 O5 P2 Pd
• Calculated formula: C41 H70 O5 P2 Pd
• SMILES: [Pd]1([P](CCC[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(Oc1ccc(cc1)C(=O)OC)c1ccc(cc1)C(=O)OC.CCCCCC
• Title of publication: Syntheses and Thermolysis of Arylpalladium Hydroxide Complexes: Implications for C(sp2)‒OH Bond-Forming Reductive Elimination To Generate Phenol Derivatives
• Authors of publication: Hayashi, Yumi; Wada, Shinji; Yamashita, Makoto; Nozaki, Kyoko
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 3
• Pages of publication: 1073
• a: 11.168 ± 0.003 Å
• b: 18.425 ± 0.005 Å
• c: 20.282 ± 0.006 Å
• α: 90°
• β: 93.2049 ± 0.001°
• γ: 90°
• Cell volume: 4167 ± 2 ų
• Cell temperature: 103.15 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No