Information card for entry 7018612

Structure parameters

• Formula: C49 H44 Cl O4 P Pd
• Calculated formula: C49 H44 Cl O4 P Pd
• SMILES: [Pd]12(Cl)([P]3(Oc4ccc5ccccc5c4c4c5ccccc5ccc4O3)c3ccc4ccccc4c3c3c4ccccc4ccc3OC)[CH2]=[C]2(C1)C.O(CC)CC
• 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: 12.137 ± 0.0002 Å
• b: 14.4938 ± 0.0003 Å
• c: 23.2109 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4083.06 ± 0.14 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: 0.0511
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No