Information card for entry 7013077

Structure parameters

• Formula: C33 H25 F3 N O2 P Pd
• Calculated formula: C33 H25 F3 N O2 P Pd
• SMILES: [Pd]1(c2c(C=[N]1c1ccccc1)cccc2)([P](c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)C(F)(F)F
• Title of publication: Phosphine and arsine adducts of N-donor palladacycles as catalysts in the Suzuki coupling of aryl bromides
• Authors of publication: Robin B. Bedford; Catherine S. J. Cazin; Simon J. Coles; Thomas Gelbrich; Michael B. Hursthouse; Véronique J. M. Scordia
• Journal of publication: Dalton Trans.
• Year of publication: 2003
• Journal issue: 17
• Pages of publication: 3350 - 3356
• a: 9.911 ± 0.002 Å
• b: 29.932 ± 0.006 Å
• c: 9.907 ± 0.002 Å
• α: 90°
• β: 104.2 ± 0.03°
• γ: 90°
• Cell volume: 2849.2 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No