Information card for entry 4104068

Structure parameters

• Chemical name: tris[2'-(1-adamantylcarbonyl)oxy-1,1'-biphenyl-2-yl]phosphite oxide tris-dichloromethane solute
• Formula: C72 H75 Cl6 O10 P
• Calculated formula: C72 H75 Cl6 O10 P
• SMILES: c1(c(cccc1)OP(=O)(Oc1c(cccc1)c1c(cccc1)OC(=O)C12CC3CC(C1)CC(C2)C3)Oc1c(cccc1)c1c(cccc1)OC(=O)C12CC3CC(C1)CC(C2)C3)c1c(cccc1)OC(=O)C12CC3CC(C1)CC(C2)C3.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Helical Triskelion Monophosphites as Ligands in Asymmetric Catalysis
• Authors of publication: Manfred T. Reetz; Hongchao Guo; Jun-An Ma; Richard Goddard; Richard J. Mynott
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 4136 - 4142
• a: 13.262 ± 0.0007 Å
• b: 13.9991 ± 0.0006 Å
• c: 18.9895 ± 0.0008 Å
• α: 100.216 ± 0.002°
• β: 102.279 ± 0.002°
• γ: 102.329 ± 0.002°
• Cell volume: 3272.5 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1906
• Residual factor for significantly intense reflections: 0.0973
• Weighted residual factors for significantly intense reflections: 0.2505
• Weighted residual factors for all reflections included in the refinement: 0.3124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No