Information card for entry 4068005

Structure parameters

• Formula: C78 H125 N O17 Pd2
• Calculated formula: C78 H120 N O17 Pd2
• SMILES: [Pd]12([O]=C([C@@]34[Pd]([O]=C([C@@]51C(C)([C@@]5([C@@]1(C(=O)OCC)C([C@@]21C(=O)O[C@@H]1[C@@H](C(C)C)CC[C@@H](C1)C)(C)C)C(=O)OCC)C)O[C@@H]1[C@@H](C(C)C)CC[C@@H](C1)C)([OH2])[C@@]1(C(=O)O[C@@H]2[C@@H](C(C)C)CC[C@@H](C2)C)[C@@]([C@@]4(C(=O)OCC)C3(C)C)(C1(C)C)C(=O)OCC)O[C@@H]1[C@H](CC[C@@H](C1)C)C(C)C)[N]#CC
• Title of publication: A Highly Diastereoselective Recognition Process as the Basis for the Resolution of Palladatricyclo[4.1.0.02,4]heptanes
• Authors of publication: Hashmi, A. Stephen K.; Grundl, Marc A.; Riedel, Dominic; Rudolph, Matthias; Bats, Jan W.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 2
• Pages of publication: 523
• a: 25.203 ± 0.003 Å
• b: 26.186 ± 0.002 Å
• c: 13.8835 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9162.6 ± 1.6 ų
• Cell temperature: 146 ± 2 K
• Ambient diffraction temperature: 146 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No