Information card for entry 4085092

Structure parameters

• Formula: C31 H33 O5 P Pd
• Calculated formula: C31 H33 O5 P Pd
• SMILES: [Pd]1([P](c2c(cccc2)OC)(c2ccccc2OC)c2c([O]1C)cccc2)(OC(=O)C)c1c(cccc1C)C
• Title of publication: Remarkable Ligand Effect of P(2-MeOC6H4)3on Palladium-Catalyzed Direct Arylation
• Authors of publication: Wakioka, Masayuki; Nakamura, Yuki; Montgomery, Michelle; Ozawa, Fumiyuki
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 1
• Pages of publication: 198
• a: 14.9591 ± 0.0015 Å
• b: 16.4861 ± 0.0018 Å
• c: 23.666 ± 0.003 Å
• α: 81.235 ± 0.004°
• β: 78.161 ± 0.004°
• γ: 76.153 ± 0.003°
• Cell volume: 5513.4 ± 1.1 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No