Information card for entry 4514813

Structure parameters

• Formula: C93 H84 F3 O31 P4 S Yb2
• Calculated formula: C93 H84 F3 O31 P4 S Yb2
• SMILES: [Yb]123([O]=[P]4(O[Yb]([O]=P5(Oc6c(c7ccccc7cc6)c6c(O5)ccc5c6cccc5)O1)([O]=P1(Oc5c(c6ccccc6cc5)c5c(O1)ccc1c5cccc1)O2)(OP1(Oc2c(c5ccccc5cc2)c2c(O1)ccc1c2cccc1)=[O]3)([OH2])([OH2])[OH2])Oc1c(c2ccccc2cc1)c1c(O4)ccc3c1cccc3)([OH2])([OH2])[OH2].S(=O)(=O)([O-])C(F)(F)F.O1CCOCC1.O1CCOCC1.O1CCOCC1
• Title of publication: Asymmetric Ring-Opening of Donor‒Acceptor Cyclopropanes with Primary Arylamines Catalyzed by a Chiral Heterobimetallic Catalyst
• Authors of publication: Luo, Weiwei; Sun, Zhicheng; Fernando, E. H. Nisala; Nesterov, Vladimir N.; Cundari, Thomas R.; Wang, Hong
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 8285
• a: 17.0655 ± 0.0002 Å
• b: 17.2352 ± 0.0004 Å
• c: 23.1949 ± 0.0003 Å
• α: 90°
• β: 95.16 ± 0.001°
• γ: 90°
• Cell volume: 6794.6 ± 0.2 ų
• Cell temperature: 99.99 ± 0.13 K
• Ambient diffraction temperature: 99.99 ± 0.13 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No