Information card for entry 4068137

Structure parameters

• Formula: C39 H59 I N O3 P Pd
• Calculated formula: C39 H59 I N O3 P Pd
• SMILES: [Pd]1(I)(c2ccc(cc2)N(=O)=O)[P](C(C)(C)C)(C(C)(C)C)c2c(cccc2)[C]21=C(C=C(C=C2C(C)C)C(C)C)C(C)C.CCOCC
• 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: 11.387 ± 0.004 Å
• b: 11.486 ± 0.004 Å
• c: 15.199 ± 0.005 Å
• α: 97.975 ± 0.005°
• β: 98.133 ± 0.005°
• γ: 97.338 ± 0.005°
• Cell volume: 1926.7 ± 1.1 ų
• Cell temperature: 103.15 K
• Ambient diffraction temperature: 103 ± 2 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 all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No