Information card for entry 1557058

Structure parameters

• Formula: C36.5 H57 B Cl F4 N4 P4 Rh
• Calculated formula: C36.5 H57 B Cl F4 N4 P4 Rh
• SMILES: c12c(nc3ccccc3n1)[P@@](C(C)(C)C)(C)[Rh]1([P@]2(C(C)(C)C)C)[P@](c2nc3c(nc2[P@@]1(C(C)(C)C)C)cccc3)(C(C)(C)C)C.ClCCl.[B](F)(F)(F)[F-]
• Title of publication: Efficient synthesis of chiral γ-aminobutyric esters via direct rhodium-catalysed enantioselective hydroaminomethylation of acrylates
• Authors of publication: Cunillera, Anton; de los Bernardos, Miriam Díaz; Urrutigoïty, Martine; Claver, Carmen; Ruiz, Aurora; Godard, Cyril
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 3
• Pages of publication: 630 - 634
• a: 13.824 ± 0.003 Å
• b: 13.824 ± 0.003 Å
• c: 40.089 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6635 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No