Information card for entry 7150645

Structure parameters

• Formula: C47 H42 Cl F6 N3 P2 Pd
• Calculated formula: C47 H42 Cl F6 N3 P2 Pd
• SMILES: [Pd]12([n]3c(C(C)C)nc4cc(Cl)ccc4c3c3c4ccccc4ccc3[P]1(c1ccccc1)c1ccccc1)c1ccc3ccccc3c1[C@@H](C)[N]2(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Axially chiral P-N ligands for the copper catalyzed β-borylation of α,β-unsaturated esters
• Authors of publication: Fleming, William J.; Müller-Bunz, Helge; Lillo, Vanesa; Fernández, Elena; Guiry, Patrick J.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 12
• Pages of publication: 2520 - 2524
• a: 9.8195 ± 0.0009 Å
• b: 29.059 ± 0.003 Å
• c: 15.0113 ± 0.0014 Å
• α: 90°
• β: 95.039 ± 0.002°
• γ: 90°
• Cell volume: 4266.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No