Information card for entry 7040544

Structure parameters

• Formula: C70 H54 Cl2 O6 P2 Pd
• Calculated formula: C70 H54 Cl2 O6 P2 Pd
• SMILES: [Pd](Cl)(Cl)([P]1(Oc2c(c3c(O1)c(ccc3)C)cccc2C)c1c(c2c(OC)ccc3ccccc23)c2ccccc2cc1)[P]1(Oc2c(c3c(O1)c(ccc3)C)cccc2C)c1c(c2c(OC)ccc3ccccc23)c2ccccc2cc1
• 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: 11.2896 ± 0.0001 Å
• b: 20.94262 ± 0.00017 Å
• c: 14.09792 ± 0.00013 Å
• α: 90°
• β: 101.713 ± 0.0008°
• γ: 90°
• Cell volume: 3263.82 ± 0.05 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No