Information card for entry 4038761

Structure parameters

• Formula: C68 H58 N2 O8 Rh2
• Calculated formula: C68 H58 N2 O8 Rh2
• SMILES: [Rh]1234([Rh]([O]=C(O1)[C@]1([C@H](C1)c1ccccc1)c1ccccc1)(OC(=[O]2)[C@]1([C@H](C1)c1ccccc1)c1ccccc1)([O]=C(O3)[C@]1([C@H](C1)c1ccccc1)c1ccccc1)(OC(=[O]4)[C@]1([C@H](C1)c1ccccc1)c1ccccc1)[N]#CC)[N]#CC
• Title of publication: Comparison of 1,2-Diarylcyclopropanecarboxylates with 1,2,2-Triarylcyclopropanecarboxylates as Chiral Ligands for Dirhodium-Catalyzed Cyclopropanation and C-H Functionalization.
• Authors of publication: Wertz, Benjamin; Ren, Zhi; Bacsa, John; Musaev, Djamaladdin G.; Davies, Huw M. L.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 9.8716 ± 0.0008 Å
• b: 18.221 ± 0.003 Å
• c: 18.301 ± 0.002 Å
• α: 90°
• β: 91.066 ± 0.01°
• γ: 90°
• Cell volume: 3291.2 ± 0.7 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1024
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1717
• Weighted residual factors for all reflections included in the refinement: 0.189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0319
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No