Information card for entry 7040543

Structure parameters

• Formula: C69 H51 Cl5 O4 P2 Pd
• Calculated formula: C69 H51 Cl5 O4 P2 Pd
• SMILES: [Pd](Cl)(Cl)([P]1(Oc2c(c3c(O1)c(ccc3)C)cccc2C)c1c(c2cccc3ccccc23)c2ccccc2cc1)[P]1(Oc2c(c3c(O1)c(ccc3)C)cccc2C)c1c(c2cccc3ccccc23)c2ccccc2cc1.ClC(Cl)Cl
• Title of publication: A comparison of MOP-phosphonite ligands and their applications in Rh(i)- and Pd(ii)-catalysed asymmetric transformations.
• Authors of publication: Fleming, James T.; Wills, Corinne; Waddell, Paul G.; Harrington, Ross W.; Higham, Lee J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 39
• Pages of publication: 15660 - 15670
• a: 11.5492 ± 0.00012 Å
• b: 17.8123 ± 0.00017 Å
• c: 29.1165 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5989.78 ± 0.1 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No