Information card for entry 4083966

Structure parameters

• Formula: C37 H46 F9 N6 O13 S3 Yb
• Calculated formula: C37 H46 F9 N6 O13 S3 Yb
• SMILES: CC(C)[C@@H]1COC2c3cccc4C5=[N]([C@@H](CO5)C(C)C)[Yb]56([N]1=2)([n]34)([n]1c(C2OC[C@@H](C(C)C)[N]6=2)cccc1C1=[N]5[C@@H](CO1)C(C)C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.CC(C)[C@H]1COC2c3cccc4C5=[N]([C@H](CO5)C(C)C)[Yb]56([N]1=2)([n]34)([n]1c(C2OC[C@H](C(C)C)[N]6=2)cccc1C1=[N]5[C@H](CO1)C(C)C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Lanthanide Pybox Complexes as Catalysts for Enantioselective Silylcyanation of Aldehydes
• Authors of publication: Aspinall, Helen C.; Bickley, Jamie F.; Greeves, Nicholas; Kelly, Richard V.; Smith, Peter M.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 14
• Pages of publication: 3458
• a: 15.357 ± 0.003 Å
• b: 21.67 ± 0.004 Å
• c: 17.33 ± 0.003 Å
• α: 90°
• β: 101.962 ± 0.003°
• γ: 90°
• Cell volume: 5642 ± 1.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1499
• Residual factor for significantly intense reflections: 0.1465
• Weighted residual factors for significantly intense reflections: 0.3951
• Weighted residual factors for all reflections included in the refinement: 0.3986
• Goodness-of-fit parameter for all reflections included in the refinement: 2.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No