Information card for entry 4085091

Structure parameters

• Formula: C59 H60 Cl2 O10 P2 Pd2
• Calculated formula: C59 H60 Cl2 O10 P2 Pd2
• SMILES: [Pd]1([P](c2c(OC)cccc2)(c2c(OC)cccc2)c2ccccc2OC)(c2ccccc2)[O]([Pd]([P](c2c(OC)cccc2)(c2c(OC)cccc2)c2c(OC)cccc2)(c2ccccc2)[O]=C(O1)C)C(=O)C.ClCCl
• 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: 10.3173 ± 0.0009 Å
• b: 18.9616 ± 0.0017 Å
• c: 28.18 ± 0.003 Å
• α: 90°
• β: 93.9811 ± 0.0012°
• γ: 90°
• Cell volume: 5499.6 ± 0.9 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• 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: 0.0438
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No