Information card for entry 4063335

Structure parameters

• Formula: C180 H150 La2 O12 P6
• Calculated formula: C138 H102 La2 O12 P6
• SMILES: c12c3c(cc4ccccc14)CP(c1ccccc1)(c1ccccc1)=[O][La]145(O3)Oc3c(c6c(cc3CP(c3ccccc3)(c3ccccc3)=[O]1)cccc6)c1c3c(cc6ccccc16)CP(c1ccccc1)(c1ccccc1)=[O][La]16(Oc7c2c2c(cc7CP(c7ccccc7)(c7ccccc7)=[O]1)cccc2)(O3)Oc1c(c2c(c(cc3ccccc23)CP(c2ccccc2)(c2ccccc2)=[O]5)O4)c2c(cc1CP(c1ccccc1)(c1ccccc1)=[O]6)cccc2
• 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: 31.7444 ± 0.0016 Å
• b: 31.7444 ± 0.0016 Å
• c: 25.393 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 22160 ± 3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.1699
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 0.7
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No