Information card for entry 4038760

Structure parameters

• Formula: C87 H71 Br8 N O8 Rh2
• Calculated formula: C87 H71 Br8 N O8 Rh2
• SMILES: [Rh]1234[Rh]([O]=C(O2)[C@]2([C@H](c5ccccc5)C2)c2cc(Br)cc(Br)c2)(OC(=[O]1)[C@]1(c2cc(Br)cc(Br)c2)C[C@H]1c1ccccc1)([O]=C(O3)[C@@]1(C[C@H]1c1ccccc1)c1cc(Br)cc(Br)c1)(OC(=[O]4)[C@@]1(C[C@H]1c1ccccc1)c1cc(Br)cc(Br)c1)[N]#CC.c1ccc(cc1)C.c1ccccc1C.c1ccccc1C
• 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: 16.21 ± 0.0004 Å
• b: 19.2876 ± 0.0004 Å
• c: 25.619 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8009.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0386
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No