Information card for entry 4112774

Structure parameters

• Formula: C84 H70 F12 N10 O12 Rh2 S4
• Calculated formula: C84 H70 F12 N10 O12 Rh2 S4
• SMILES: [Rh]1234([Rh]([O]=C5N2[C@@H]([C@H](N5S(=O)(=O)C(F)(F)F)c2ccccc2)c2ccccc2)([O]=C2N3[C@@H]([C@H](N2S(=O)(=O)C(F)(F)F)c2ccccc2)c2ccccc2)([O]=C2N4[C@@H]([C@H](N2S(=O)(=O)C(F)(F)F)c2ccccc2)c2ccccc2)(N2C(=[O]1)N(S(=O)(=O)C(F)(F)F)[C@@H]([C@H]2c1ccccc1)c1ccccc1)[N]#Cc1ccccc1)[N]#Cc1ccccc1.C1CCCCC1
• 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: 13.267 ± 0.0017 Å
• b: 21.482 ± 0.003 Å
• c: 16.249 ± 0.002 Å
• α: 90°
• β: 90.439 ± 0.003°
• γ: 90°
• Cell volume: 4630.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0839
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.1846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No