Information card for entry 7018611

Structure parameters

• Formula: C45 H34 Cl3 O2 P Pd
• Calculated formula: C45 H34 Cl3 O2 P Pd
• SMILES: [Pd]12([P]3(Oc4ccc5ccccc5c4c4c5ccccc5ccc4O3)c3ccc4ccccc4c3c3cccc4ccccc34)(Cl)[CH2]=[C]1(C2)C.ClCCl
• Title of publication: MOP-phosphonites: A novel ligand class for asymmetric catalysis.
• Authors of publication: Ficks, Arne; Hiney, Rachel M.; Harrington, Ross W.; Gilheany, Declan G.; Higham, Lee J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 12
• Pages of publication: 3515 - 3522
• a: 12.0059 ± 0.0004 Å
• b: 13.8615 ± 0.0004 Å
• c: 22.5034 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3745 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0509
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0525
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No