Information card for entry 7150644

Structure parameters

• Formula: C66 H52 Cl4 Cu2 N4 P2
• Calculated formula: C66 H52 Cl4 Cu2 N4 P2
• SMILES: [P](c1c(c2nc(nc3c2ccc(c3)Cl)C(C)C)c2c(cc1)cccc2)([Cu]1[Cl][Cu]([P](c2ccc3ccccc3c2c2nc(nc3cc(ccc23)Cl)C(C)C)(c2ccccc2)c2ccccc2)[Cl]1)(c1ccccc1)c1ccccc1
• 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: 10.7093 ± 0.0009 Å
• b: 12.0684 ± 0.0011 Å
• c: 13.4541 ± 0.0012 Å
• α: 114.885 ± 0.002°
• β: 100.794 ± 0.002°
• γ: 96.372 ± 0.002°
• Cell volume: 1514 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No