Information card for entry 4068176

Structure parameters

• Formula: C25 H31 F N O P Pd
• Calculated formula: C25 H31 F N O P Pd
• SMILES: [Pd]12([P](C(C)(C)C)(C(C)(C)C)C=C3C=Cc4cccc(c4N13)[O]2C)c1ccc(cc1)F
• Title of publication: Palladium-Assisted Room-Temperature Nucleophilic Substitution of an Unactivated Aryl Fluoride
• Authors of publication: Scharf, Adam; Goldberg, Israel; Vigalok, Arkadi
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 4
• Pages of publication: 1275
• a: 16.7924 ± 0.0005 Å
• b: 8.6165 ± 0.0002 Å
• c: 32.3673 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4683.3 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1172
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No