Information card for entry 4112775

Structure parameters

• Formula: C74 H72 F12 N8 O16 Rh2 S4
• Calculated formula: C74 H72 F12 N8 O16 Rh2 S4
• SMILES: [Rh]1234([Rh]([O]=C(O1)C)(OC1=[N]3[C@@H]([C@H](N1S(=O)(=O)C(F)(F)F)c1ccccc1)c1ccccc1)(OC1=[N]4[C@@H]([C@H](N1S(=O)(=O)C(F)(F)F)c1ccccc1)c1ccccc1)([N]1=C(O2)N(S(=O)(=O)C(F)(F)F)[C@@H]([C@H]1c1ccccc1)c1ccccc1)[O](CC)CC)[O]=C1N[C@@H]([C@H](N1S(=O)(=O)C(F)(F)F)c1ccccc1)c1ccccc1.O(CC)CC
• Title of publication: A New Chiral Rh(II) Catalyst for Enantioselective [2 + 1]-Cycloaddition. Mechanistic Implications and Applications
• Authors of publication: Yan Lou; Manabu Horikawa; Robin A. Kloster; Natalie A. Hawryluk; E. J. Corey
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 8916 - 8918
• a: 14.2337 ± 0.0014 Å
• b: 13.821 ± 0.0015 Å
• c: 20.4729 ± 0.0018 Å
• α: 90°
• β: 91.568 ± 0.002°
• γ: 90°
• Cell volume: 4026 ± 0.7 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 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: 0.1105
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No