Information card for entry 4063334

Structure parameters

• Formula: C45 H60 O4 P2
• Calculated formula: C45 H60 O4 P2
• SMILES: c1(c(c(cc2ccccc12)CP(=O)(C(C)(C)C)C(C)(C)C)O)c1c(c(cc2ccccc12)CP(=O)(C(C)(C)C)C(C)(C)C)O.c1(ccccc1)C
• Title of publication: Organophosphine Oxide/Sulfide-Substituted Lanthanide Binaphtholate Catalysts for Enantioselective Hydroamination/Cyclization
• Authors of publication: Xianghua Yu; Tobin J. Marks
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Pages of publication: 365 - 376
• a: 11.5165 ± 0.0015 Å
• b: 11.7891 ± 0.0015 Å
• c: 16.411 ± 0.002 Å
• α: 108.081 ± 0.002°
• β: 101.365 ± 0.002°
• γ: 90.766 ± 0.002°
• Cell volume: 2069.9 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No