Information card for entry 7016056

Structure parameters

• Formula: C55 H45 B F24 N2 O3 Pd
• Calculated formula: C55 H45 B F24 N2 O3 Pd
• SMILES: [Pd]12([N]3=C(C4=[N]1[C@H](CO4)C(C)C)OC[C@@H]3C(C)C)[O]=C(C)[C@@H](C)[C@@H]2c1ccccc1.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Carbonylation of styrenes catalyzed by bioxazoline Pd(ii) complexes: mechanism of enantioselectivity.
• Authors of publication: Carfagna, Carla; Gatti, Giuseppe; Mosca, Luca; Natanti, Paolo; Paoli, Paola; Rossi, Patrizia; Gabriele, Bartolo; Salerno, Giuseppe
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 25
• Pages of publication: 6792 - 6801
• a: 10.231 ± 0.001 Å
• b: 11.168 ± 0.001 Å
• c: 13.729 ± 0.001 Å
• α: 72.34 ± 0.002°
• β: 75.249 ± 0.002°
• γ: 80.614 ± 0.002°
• Cell volume: 1439.2 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1911
• Weighted residual factors for all reflections included in the refinement: 0.1912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No